Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (241 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037045243&partnerID=40&md5=81c1f2f27f4b058c1b1e0966bf22bebc
Keywords: Intermolecular Hydrogen Bridges, Boundary Conditions, Computational Methods, Dimers, Magnetic Couplings, Mathematical Models, Molecular Crystals, Molecular Structure, Optimization, Paramagnetic Resonance, Probability Density Function, Nitrogen Oxides, Nitroxide, Article, Binding Affinity, Calculation, Chemical Structure, Crystal Structure, Dimerization, Electron Spin Resonance, Mathematical Analysis, Mathematical Computing, Molecular Interaction, Molecular Model, Neutron Radiation, Reliability, Structure Analysis,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, 1-80126 Napoli, Italy
Department of Chemistry, Center for Nanoscale Science and Technology, Rice University, Mail Stop 60, Houston, TX 77005-1892, United States
References:
Coronado, E., Delhaès, P., Gatteschi, D., Miller, J.S., (1996) Molecular Magnetism: From Molecular Assemblies to the Devices, , NATO Advanced Study Institute Series E321
Kluwer Academic Publishers: Dordrecht, The Netherland
Kahn, O., (1993) Molecular Magnetism, , VCH: New York
Gatteschi, D., Kahn, O., Miller, J.S., Palacio, E., (1991) Magnetic Molecular Materials, , Kluwer Academic Publishers: Dordrecht, The Netherlands
Fujita, I., Teki, Y., Takyui, T., Kinoshita, T., Itoh, K., Miko, F., Sawaki, Y., Sugawara, T., (1990) J. Am. Chem. Soc., 112, p. 4074
Utamapanya, S., Kakegawa, H., Bryant, L., Rajca, A., (1993) Chem. Mater., 5, p. 1053
Rajca, A., Utamapanya, S., (1993) J. Am. Chem. Soc., 115, p. 10688
Nishida, H., Kaneko, T., Nii, T., Katoh, K., Tsuchida, E., Lahti, P.M., (1996) J. Am. Chem. Soc., 118, p. 9695
Mitani, M., Yamaki, D., Yoshioka, Y., Yamaguchi, K., (1999) J. Chem. Phys., 111, p. 2283
Chiarelli, R., Novak, M.A., Rassat, A., Tholence, J.-L., (1993) Nature, 363, p. 147
Kinoshita, M., Turek, P., Tamura, M., Nozawa, K., Shiomi, D., Nakazawa, Y., Ishikawa, M., Maruyama, Y., (1991) Chem. Lett., 1225
Desiraju, G.R., (1995) Angew. Chem., Int. Ed. Engl., 34, p. 2311
Romero, F.M., Ziessel, R., Bonnet, M., Pontillon, Y., Ressouche, E., Schweizer, J., Delley, B., Paulsen, C., (2000) J. Am. Chem. Soc., 122, p. 1298
Maruta, G., Takeda, S., Imachi, R., Ishida, T., Nogami, T., Yamaguchi, K., (1999) J. Am. Chem. Soc., 121, p. 424
Nogami, T., Ishida, T., Yasui, M., Iwasaki, F., Iwamura, H., Takeda, N., Ishikawa, M., (1996) Mol. Cryst. Liq. Cryst., 279, p. 29
Lemaire, H., Rey, P., Rassat, A., De Combarieu, A., Michel, J.C., (1968) Mol. Phys., 14, p. 201
Kumano, M., Ikegami, Y., (1978) Chem. Phys. Lett., 54, p. 109
Cirujeda, J., Hernaández-Gasió, E., Rovira, C., Stanger, J.L., Turek, P., Veciana, J., (1995) J. Mater. Chem., 5, p. 243
Kawakami, T., Takeda, S., Mori, W., Yamaguchi, K., (1996) Chem. Phys. Lett., 261, p. 129
Berliner, L.G., (1976) Spin Labeling: Theory and Applicalions, , Academic Press: New York
Rassat, A., (1990) Pure Appl. Chem., 62, p. 223
Mito, M., Kawae, T., Hitaka, M., Takeda, K., Ishida, T., Nogami, T., (2001) Chem. Phys. Lett., 333, p. 69
Nogami, T., Tomioka, K., Ishida, T., Yoshikawa, K., Yasui, M., Iwasaki, F., Iwamura, H., Ishikawa, M., (1994) Chem. Lett., 29
Sugawara, T., Matsushita, M.M., Izuoka, A., Wada, N., Takeda, N., Ishikawa, M.J., (1994) Chem. Soc., Chem. Commun., 1723
Caneschi, A., Ferraro, F., Gatteschi, D., Le Lirzin, L., Novak, M., Rentschler, E., Sessoli, R., (1996) Adv. Mater., 8, p. 826
Barone, V., Bencini, A., Di Matteo, A., (1997) J. Am. Chem. Soc., 119, p. 10831
Adamo, C., Subra, R., Di Matteo, A., Barone, V., (1998) J. Chem. Phys., 109, p. 10244
Improta, R., Scalmani, G., Barone, V., (2001) Chem. Phys. Lett., 336, p. 349
Ruiz, E., Alemany, P., Alvarez, S., Cano, J., (1997) J. Am. Chem. Soc., 119, p. 1297
Ruiz, E., Cano, J., Alvarez, S., Alemany, P., (1998) J. Am. Chem. Soc., 120, p. 11122
Adamo, C., Barone, V., Bencini, A., Totti, F., Ciofini, I., (1999) Inorg. Chem., 38, p. 1996
Ricart, J.M., Dovesi, R., Roetti, C., Saunders, V.R., (1995) Phys. Rev. B, 52, p. 2381
Reinhardt, P., Habas, M.P., Dovesi, R., De Moreira, P.R.I., Illas, F., (1999) Phys. Rev. B, 59, p. 1016
Barone, V., (1995) Recent Advances in Density Functional Methods, p. 287. , Chong, D. P., Ed.
World Scientific: Singapore
Barone, V., Di Matteo, A., Mele, F., De Moreira, P.R.I., Illas, F., (1999) Chem. Phys. Lett., 302, p. 240
Adamo, C., Di Matteo, A., Rey, P., Barone, V., (1999) J. Phys. Chem. A, 103, p. 3481
Di Matteo, A., Adamo, C., Cossi, M., Barone, V., Rey, P., (1999) Chem. Phys. Lett., 310, p. 159
Improta, R., Di Matteo, A., Barone, V., (2000) Theor. Chem. Acc., 104, p. 273
Kudin, K.N., Scuseria, G.E., (1998) Chem. Phys. Lett., 289, p. 611
Improta, R., Barone, V., Kudin, K.N., Scuseria, G.E., (2001) J. Am. Chem. Soc., 123, p. 3311
Kudin, K.N., Bettinger, H.F., Scuseria, G.E., (2001) Phys. Rev. B, 6304, p. 5413
Bettinger H.F.Kudin, K.N., Scuseria, G.E., J. Am. Chem. Soc., , In press
Heisenberg, W.Z., (1928) Z. Phys., 49, p. 619
Dirac, P.A., (1929) Proc. R. Soc., A123, p. 714
Van Vleck, J.H., (1932) The Theory of Electric and Magnetic Susceptibility, , Oxford University Press London
Bonner, J.C., Fisher, M.E., (1964) Phys. Rev. A, 135, p. 640
Dixon, J.M., Tuszynski, J.A., Nip, M.L.A., (2001) Physica A, 289, p. 137
Illas, F., De Moreira, P.R.I., De Graaf, C., Barone, V., (2000) Theor. Chem. Acc., 104, p. 265
Noodleman, L., (1981) J. Chem. Phys., 74, p. 5737
Noodleman, L., (1992) Adv. Inorg. Chem., 38, p. 423
Caballol, R., Castell, O., Illas, F., Moreira, P.R., Malrieu, J.P., (1997) J. Phys. Chem., 101, p. 7860
Ovchinnikov, A., Labanowski, J.K., (1996) Phys. Rev. A, 53, p. 3946
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (2000) Gaussian 99, Development Version, revision C.01, , Gaussian, Inc.: Pittsburgh, PA
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Rabuck, A.D., Scuseria, G.E., (1999) Chem. Phys. Lett., 309, p. 450
Peng, C., Ayala, P.Y., Schlegel, H.B., Frisch, M.J., (1996) J. Comput. Chem., 17, p. 49
Foresman, J.B., Frisch, A.E., (1996) Exploring Chemistry with Electronic Structure Methods, 2nd ed., , Gaussian Inc.: Pittsburgh, PA
Becke, A.D., (1988) Phys. Rev. A, 38, p. 3098
Lee, C., Yang, W., Parr, R.G., (1987) Phys. Rev. B, 37, p. 785
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
McConnel, H.M., Chesnut, D.B., (1958) J. Chem. Phys., 28, p. 107
Berliner, L.J., (1970) Acta Crystallogr., B26, p. 1198
Lajzérowicz-Bonneteau, J., (1968) Acta Crystallogr., B24, p. 196
Bordeaux, D., Lajzérowicz, J., (1977) Acta Crystallogr., B33, p. 1837
Bordeaux, D., Boucherle, J.X., Delley, B., Gillon, B., Ressouche, E., Schweizer, J., (1993) Z. Naturfosch., 48 A, p. 117
Brown, P.J., Capiomont, A., Gillon, B., Schweizer, J., (1983) Mol. Phys., 48, p. 753
Alonso, A., Nascimento, O.R., Tabak, M., (1987) Nuovo Cim. D, 9, p. 227
Foster, J.P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
Reed, A., Weinhold, F., (1983) J. Chem. Phys., 78, p. 4066
Glendening, E.D., Weinhold, F., (1998) J. Comput. Chem., 19, p. 593
Desiraju, G. R., (1995) Angew. Chem., Int. Ed. Engl., 34, p. 2311
Romero, F. M., Ziessel, R., Bonnet, M., Pontillon, Y., Ressouche, E., Schweizer, J., Delley, B., Paulsen, C., (2000) J. Am. Chem. Soc., 122, p. 1298
Berliner, L. G., (1976) Spin Labeling: Theory and Applicalions, , Academic Press: New York
Ricart, J. M., Dovesi, R., Roetti, C., Saunders, V. R., (1995) Phys. Rev. B, 52, p. 2381
Kudin, K. N., Scuseria, G. E., (1998) Chem. Phys. Lett., 289, p. 611
Kudin, K. N., Bettinger, H. F., Scuseria, G. E., (2001) Phys. Rev. B, 6304, p. 5413
Bettinger H. F. Kudin, K. N., Scuseria, G. E., J. Am. Chem. Soc., , In press
Heisenberg, W. Z., (1928) Z. Phys., 49, p. 619
Dirac, P. A., (1929) Proc. R. Soc., A123, p. 714
Van Vleck, J. H., (1932) The Theory of Electric and Magnetic Susceptibility, , Oxford University Press London
Bonner, J. C., Fisher, M. E., (1964) Phys. Rev. A, 135, p. 640
Dixon, J. M., Tuszynski, J. A., Nip, M. L. A., (2001) Physica A, 289, p. 137
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Zakrzewski, V. G., Pople, J. A., (2000) Gaussian 99, Development Version, revision C. 01, , Gaussian, Inc.: Pittsburgh, PA
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Rabuck, A. D., Scuseria, G. E., (1999) Chem. Phys. Lett., 309, p. 450
Foresman, J. B., Frisch, A. E., (1996) Exploring Chemistry with Electronic Structure Methods, 2nd ed., , Gaussian Inc.: Pittsburgh, PA
Becke, A. D., (1988) Phys. Rev. A, 38, p. 3098
McConnel, H. M., Chesnut, D. B., (1958) J. Chem. Phys., 28, p. 107
Berliner, L. J., (1970) Acta Crystallogr., B26, p. 1198
Lajz rowicz-Bonneteau, J., (1968) Acta Crystallogr., B24, p. 196
Bordeaux, D., Lajz rowicz, J., (1977) Acta Crystallogr., B33, p. 1837
Brown, P. J., Capiomont, A., Gillon, B., Schweizer, J., (1983) Mol. Phys., 48, p. 753
Foster, J. P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
Glendening, E. D., Weinhold, F., (1998) J. Comput. Chem., 19, p. 593
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037045243&partnerID=40&md5=81c1f2f27f4b058c1b1e0966bf22bebc
Keywords: Intermolecular Hydrogen Bridges, Boundary Conditions, Computational Methods, Dimers, Magnetic Couplings, Mathematical Models, Molecular Crystals, Molecular Structure, Optimization, Paramagnetic Resonance, Probability Density Function, Nitrogen Oxides, Nitroxide, Article, Binding Affinity, Calculation, Chemical Structure, Crystal Structure, Dimerization, Electron Spin Resonance, Mathematical Analysis, Mathematical Computing, Molecular Interaction, Molecular Model, Neutron Radiation, Reliability, Structure Analysis,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, 1-80126 Napoli, Italy
Department of Chemistry, Center for Nanoscale Science and Technology, Rice University, Mail Stop 60, Houston, TX 77005-1892, United States
References:
Coronado, E., Delhaès, P., Gatteschi, D., Miller, J.S., (1996) Molecular Magnetism: From Molecular Assemblies to the Devices, , NATO Advanced Study Institute Series E321
Kluwer Academic Publishers: Dordrecht, The Netherland
Kahn, O., (1993) Molecular Magnetism, , VCH: New York
Gatteschi, D., Kahn, O., Miller, J.S., Palacio, E., (1991) Magnetic Molecular Materials, , Kluwer Academic Publishers: Dordrecht, The Netherlands
Fujita, I., Teki, Y., Takyui, T., Kinoshita, T., Itoh, K., Miko, F., Sawaki, Y., Sugawara, T., (1990) J. Am. Chem. Soc., 112, p. 4074
Utamapanya, S., Kakegawa, H., Bryant, L., Rajca, A., (1993) Chem. Mater., 5, p. 1053
Rajca, A., Utamapanya, S., (1993) J. Am. Chem. Soc., 115, p. 10688
Nishida, H., Kaneko, T., Nii, T., Katoh, K., Tsuchida, E., Lahti, P.M., (1996) J. Am. Chem. Soc., 118, p. 9695
Mitani, M., Yamaki, D., Yoshioka, Y., Yamaguchi, K., (1999) J. Chem. Phys., 111, p. 2283
Chiarelli, R., Novak, M.A., Rassat, A., Tholence, J.-L., (1993) Nature, 363, p. 147
Kinoshita, M., Turek, P., Tamura, M., Nozawa, K., Shiomi, D., Nakazawa, Y., Ishikawa, M., Maruyama, Y., (1991) Chem. Lett., 1225
Desiraju, G.R., (1995) Angew. Chem., Int. Ed. Engl., 34, p. 2311
Romero, F.M., Ziessel, R., Bonnet, M., Pontillon, Y., Ressouche, E., Schweizer, J., Delley, B., Paulsen, C., (2000) J. Am. Chem. Soc., 122, p. 1298
Maruta, G., Takeda, S., Imachi, R., Ishida, T., Nogami, T., Yamaguchi, K., (1999) J. Am. Chem. Soc., 121, p. 424
Nogami, T., Ishida, T., Yasui, M., Iwasaki, F., Iwamura, H., Takeda, N., Ishikawa, M., (1996) Mol. Cryst. Liq. Cryst., 279, p. 29
Lemaire, H., Rey, P., Rassat, A., De Combarieu, A., Michel, J.C., (1968) Mol. Phys., 14, p. 201
Kumano, M., Ikegami, Y., (1978) Chem. Phys. Lett., 54, p. 109
Cirujeda, J., Hernaández-Gasió, E., Rovira, C., Stanger, J.L., Turek, P., Veciana, J., (1995) J. Mater. Chem., 5, p. 243
Kawakami, T., Takeda, S., Mori, W., Yamaguchi, K., (1996) Chem. Phys. Lett., 261, p. 129
Berliner, L.G., (1976) Spin Labeling: Theory and Applicalions, , Academic Press: New York
Rassat, A., (1990) Pure Appl. Chem., 62, p. 223
Mito, M., Kawae, T., Hitaka, M., Takeda, K., Ishida, T., Nogami, T., (2001) Chem. Phys. Lett., 333, p. 69
Nogami, T., Tomioka, K., Ishida, T., Yoshikawa, K., Yasui, M., Iwasaki, F., Iwamura, H., Ishikawa, M., (1994) Chem. Lett., 29
Sugawara, T., Matsushita, M.M., Izuoka, A., Wada, N., Takeda, N., Ishikawa, M.J., (1994) Chem. Soc., Chem. Commun., 1723
Caneschi, A., Ferraro, F., Gatteschi, D., Le Lirzin, L., Novak, M., Rentschler, E., Sessoli, R., (1996) Adv. Mater., 8, p. 826
Barone, V., Bencini, A., Di Matteo, A., (1997) J. Am. Chem. Soc., 119, p. 10831
Adamo, C., Subra, R., Di Matteo, A., Barone, V., (1998) J. Chem. Phys., 109, p. 10244
Improta, R., Scalmani, G., Barone, V., (2001) Chem. Phys. Lett., 336, p. 349
Ruiz, E., Alemany, P., Alvarez, S., Cano, J., (1997) J. Am. Chem. Soc., 119, p. 1297
Ruiz, E., Cano, J., Alvarez, S., Alemany, P., (1998) J. Am. Chem. Soc., 120, p. 11122
Adamo, C., Barone, V., Bencini, A., Totti, F., Ciofini, I., (1999) Inorg. Chem., 38, p. 1996
Ricart, J.M., Dovesi, R., Roetti, C., Saunders, V.R., (1995) Phys. Rev. B, 52, p. 2381
Reinhardt, P., Habas, M.P., Dovesi, R., De Moreira, P.R.I., Illas, F., (1999) Phys. Rev. B, 59, p. 1016
Barone, V., (1995) Recent Advances in Density Functional Methods, p. 287. , Chong, D. P., Ed.
World Scientific: Singapore
Barone, V., Di Matteo, A., Mele, F., De Moreira, P.R.I., Illas, F., (1999) Chem. Phys. Lett., 302, p. 240
Adamo, C., Di Matteo, A., Rey, P., Barone, V., (1999) J. Phys. Chem. A, 103, p. 3481
Di Matteo, A., Adamo, C., Cossi, M., Barone, V., Rey, P., (1999) Chem. Phys. Lett., 310, p. 159
Improta, R., Di Matteo, A., Barone, V., (2000) Theor. Chem. Acc., 104, p. 273
Kudin, K.N., Scuseria, G.E., (1998) Chem. Phys. Lett., 289, p. 611
Improta, R., Barone, V., Kudin, K.N., Scuseria, G.E., (2001) J. Am. Chem. Soc., 123, p. 3311
Kudin, K.N., Bettinger, H.F., Scuseria, G.E., (2001) Phys. Rev. B, 6304, p. 5413
Bettinger H.F.Kudin, K.N., Scuseria, G.E., J. Am. Chem. Soc., , In press
Heisenberg, W.Z., (1928) Z. Phys., 49, p. 619
Dirac, P.A., (1929) Proc. R. Soc., A123, p. 714
Van Vleck, J.H., (1932) The Theory of Electric and Magnetic Susceptibility, , Oxford University Press London
Bonner, J.C., Fisher, M.E., (1964) Phys. Rev. A, 135, p. 640
Dixon, J.M., Tuszynski, J.A., Nip, M.L.A., (2001) Physica A, 289, p. 137
Illas, F., De Moreira, P.R.I., De Graaf, C., Barone, V., (2000) Theor. Chem. Acc., 104, p. 265
Noodleman, L., (1981) J. Chem. Phys., 74, p. 5737
Noodleman, L., (1992) Adv. Inorg. Chem., 38, p. 423
Caballol, R., Castell, O., Illas, F., Moreira, P.R., Malrieu, J.P., (1997) J. Phys. Chem., 101, p. 7860
Ovchinnikov, A., Labanowski, J.K., (1996) Phys. Rev. A, 53, p. 3946
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (2000) Gaussian 99, Development Version, revision C.01, , Gaussian, Inc.: Pittsburgh, PA
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Rabuck, A.D., Scuseria, G.E., (1999) Chem. Phys. Lett., 309, p. 450
Peng, C., Ayala, P.Y., Schlegel, H.B., Frisch, M.J., (1996) J. Comput. Chem., 17, p. 49
Foresman, J.B., Frisch, A.E., (1996) Exploring Chemistry with Electronic Structure Methods, 2nd ed., , Gaussian Inc.: Pittsburgh, PA
Becke, A.D., (1988) Phys. Rev. A, 38, p. 3098
Lee, C., Yang, W., Parr, R.G., (1987) Phys. Rev. B, 37, p. 785
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
McConnel, H.M., Chesnut, D.B., (1958) J. Chem. Phys., 28, p. 107
Berliner, L.J., (1970) Acta Crystallogr., B26, p. 1198
Lajzérowicz-Bonneteau, J., (1968) Acta Crystallogr., B24, p. 196
Bordeaux, D., Lajzérowicz, J., (1977) Acta Crystallogr., B33, p. 1837
Bordeaux, D., Boucherle, J.X., Delley, B., Gillon, B., Ressouche, E., Schweizer, J., (1993) Z. Naturfosch., 48 A, p. 117
Brown, P.J., Capiomont, A., Gillon, B., Schweizer, J., (1983) Mol. Phys., 48, p. 753
Alonso, A., Nascimento, O.R., Tabak, M., (1987) Nuovo Cim. D, 9, p. 227
Foster, J.P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
Reed, A., Weinhold, F., (1983) J. Chem. Phys., 78, p. 4066
Glendening, E.D., Weinhold, F., (1998) J. Comput. Chem., 19, p. 593
Desiraju, G. R., (1995) Angew. Chem., Int. Ed. Engl., 34, p. 2311
Romero, F. M., Ziessel, R., Bonnet, M., Pontillon, Y., Ressouche, E., Schweizer, J., Delley, B., Paulsen, C., (2000) J. Am. Chem. Soc., 122, p. 1298
Berliner, L. G., (1976) Spin Labeling: Theory and Applicalions, , Academic Press: New York
Ricart, J. M., Dovesi, R., Roetti, C., Saunders, V. R., (1995) Phys. Rev. B, 52, p. 2381
Kudin, K. N., Scuseria, G. E., (1998) Chem. Phys. Lett., 289, p. 611
Kudin, K. N., Bettinger, H. F., Scuseria, G. E., (2001) Phys. Rev. B, 6304, p. 5413
Bettinger H. F. Kudin, K. N., Scuseria, G. E., J. Am. Chem. Soc., , In press
Heisenberg, W. Z., (1928) Z. Phys., 49, p. 619
Dirac, P. A., (1929) Proc. R. Soc., A123, p. 714
Van Vleck, J. H., (1932) The Theory of Electric and Magnetic Susceptibility, , Oxford University Press London
Bonner, J. C., Fisher, M. E., (1964) Phys. Rev. A, 135, p. 640
Dixon, J. M., Tuszynski, J. A., Nip, M. L. A., (2001) Physica A, 289, p. 137
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Zakrzewski, V. G., Pople, J. A., (2000) Gaussian 99, Development Version, revision C. 01, , Gaussian, Inc.: Pittsburgh, PA
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
Rabuck, A. D., Scuseria, G. E., (1999) Chem. Phys. Lett., 309, p. 450
Foresman, J. B., Frisch, A. E., (1996) Exploring Chemistry with Electronic Structure Methods, 2nd ed., , Gaussian Inc.: Pittsburgh, PA
Becke, A. D., (1988) Phys. Rev. A, 38, p. 3098
McConnel, H. M., Chesnut, D. B., (1958) J. Chem. Phys., 28, p. 107
Berliner, L. J., (1970) Acta Crystallogr., B26, p. 1198
Lajz rowicz-Bonneteau, J., (1968) Acta Crystallogr., B24, p. 196
Bordeaux, D., Lajz rowicz, J., (1977) Acta Crystallogr., B33, p. 1837
Brown, P. J., Capiomont, A., Gillon, B., Schweizer, J., (1983) Mol. Phys., 48, p. 753
Foster, J. P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
Glendening, E. D., Weinhold, F., (1998) J. Comput. Chem., 19, p. 593
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
The structure and magnetic properties of one-dimensional chains of representative nitroxides have been studied by a density functional model employing periodic boundary conditions. The optimized geometries are in better agreement with experiments than those obtained from optimizations of model dimeric systems. The spin populations and isotropic hyperfine couplings compare well with the values measured by polarized neutron and electron spin resonance experiments. Magnetic couplings computed by the broken symmetry approach reproduce the ferro- or antiferromagnetic behavior of different nitroxides derived from experiments, These results point out the reliability of the computational model and the significant tuning of all the magnetic properties by intermolecular hydrogen bridges.
The structure and magnetic properties of one-dimensional chains of representative nitroxides have been studied by a density functional model employing periodic boundary conditions. The optimized geometries are in better agreement with experiments than those obtained from optimizations of model dimeric systems. The spin populations and isotropic hyperfine couplings compare well with the values measured by polarized neutron and electron spin resonance experiments. Magnetic couplings computed by the broken symmetry approach reproduce the ferro- or antiferromagnetic behavior of different nitroxides derived from experiments, These results point out the reliability of the computational model and the significant tuning of all the magnetic properties by intermolecular hydrogen bridges.
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions
Other filter: ([btitle,keywords] "Intermolecular Hydro ...
Farina B, De Paola I, Russo L, Capasso D, Liguoro A, Gatto AD, Saviano M, Pedone PV, Di Gaetano S, Malgieri G, Zaccaro L, Fattorusso R
* A Combined NMR and Computational Approach to Determine the RGDechi-hCit-alphav beta3 Integrin Recognition Mode in Isolated Cell Membranes (688 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Jan 11; 22(2): 681-693.
Impact Factor: 5.317
View Export to BibTeX Export to EndNote
Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (474 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
View Export to BibTeX Export to EndNote
Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (284 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (833 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX (507 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jun 28; 128(25): 8329-8335.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
Grasso D, Grasso G, Guantieri V, Impellizzeri G, La Rosa C, Milardi D, Micera G, Osz K, Pappalardo G, Rizzarelli E, Sanna D, Sovago I
* Environmental effects on a prion's helix II domain: copper(II) and membrane interactions with PrP180-193 and its analogues (432 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2005 Dec 23; 12(2): 537-547.
Impact Factor: 4.907
View Export to BibTeX Export to EndNote
Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (490 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (299 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (409 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
View Export to BibTeX Export to EndNote
Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
View Export to BibTeX Export to EndNote
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (284 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
View Export to BibTeX Export to EndNote
Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (423 views)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
View Export to BibTeX Export to EndNote
Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS (581 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
View Export to BibTeX Export to EndNote
Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides (560 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
View Export to BibTeX Export to EndNote
* A Combined NMR and Computational Approach to Determine the RGDechi-hCit-alphav beta3 Integrin Recognition Mode in Isolated Cell Membranes (688 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Jan 11; 22(2): 681-693.
Impact Factor: 5.317
View Export to BibTeX Export to EndNote
Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (474 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
View Export to BibTeX Export to EndNote
Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (284 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (833 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX (507 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jun 28; 128(25): 8329-8335.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
Grasso D, Grasso G, Guantieri V, Impellizzeri G, La Rosa C, Milardi D, Micera G, Osz K, Pappalardo G, Rizzarelli E, Sanna D, Sovago I
* Environmental effects on a prion's helix II domain: copper(II) and membrane interactions with PrP180-193 and its analogues (432 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2005 Dec 23; 12(2): 537-547.
Impact Factor: 4.907
View Export to BibTeX Export to EndNote
Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (490 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (299 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (409 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
View Export to BibTeX Export to EndNote
Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
View Export to BibTeX Export to EndNote
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (284 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
View Export to BibTeX Export to EndNote
Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (423 views)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
View Export to BibTeX Export to EndNote
Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS (581 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
View Export to BibTeX Export to EndNote
Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides (560 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
View Export to BibTeX Export to EndNote
14 Records (12 excluding Abstracts).
Total impact factor: 73.657 (67.464 excluding Abstracts).
Total 5 year impact factor: 116.804 (110.64 excluding Abstracts).
Total impact factor: 73.657 (67.464 excluding Abstracts).
Total 5 year impact factor: 116.804 (110.64 excluding Abstracts).
241 views. Last view on Wednesday 31 May 2023, 20:32:22
ibb.cnr.it
