Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions(241 views) Improta R, Kudin KN, Scuseria GE, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
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
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.
Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions