Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (150 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Tipo di articolo: Journal Article,
Impact factor: 7.458, Impact factor a 5 anni: 7.536
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902075875&partnerID=40&md5=66826b56424b94b8aef5f5b1de95dba0
Parole chiave: Complex Polarization Propagator, Dna Bases, Hidden Transitions, Magnetic Circular Dichroism, Photostability, Solvent Effect, Continuum Mechanics, Density Functional Theory, Spectroscopy, Photo-Stability, Positive Ions,
Affiliazioni:
*** IBB - CNR ***
Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden
Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy
Riferimenti:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., Ultrafast Excited-State Dynamics in Nucleic Acids (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., DNA Excited-State Dynamics: From Single Bases to the Double Helix (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Gustavsson, T., Improta, R., Markovitsi, D., DNA/RNA: Building Blocks of Life under UV Irradiation (2010) J. Phys. Chem. Lett., 1, pp. 2025-2030
Gonzáles, L., Escudero, D., Serrano-Andres, L., Progress and Challenges in the Calculation of Electronic Excited States (2012) ChemPhysChem, 13, pp. 28-51
Serrano-Andrés, L., Merchán, M., Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection?: A Photochemical Perspective (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Matsika, S., Krause, P., Nonadiabatic Events and Conical Intersections (2011) Annu. Rev. Phys. Chem., 62, pp. 621-643
Szalay, P., Watson, T., Perera, A., Lotrich, V., Bartlett, R., Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck-Condon Region (2012) J. Phys. Chem. A, 116, pp. 6702-6710
Fleig, T., Knecht, S., Hättig, C., Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level (2007) J. Phys. Chem. A, 111, pp. 5482-5491
Silva-Junior, M.R., Schreiber, M., Sauer, S.P.A., Thiel, W., Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction (2008) J. Chem. Phys., 129, pp. 104103/1-104103/14
Conti, I., Altoè, P., Stenta, M., Garavelli, M., Orlandi, G., Adenine Deactivation in DNA Resolved at the CASPT2//CASSCF/AMBER Level (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023
Picconi, D., Avila Ferrer, F.J., Improta, R., Lami, A., Santoro, F., Quantum-Classical Effective-Modes Dynamics of the ππ* nπ* Decay in 9H-Adenine. A Quadratic Vibronic Coupling Model (2013) Faraday Discuss., 163, p. 223
Gustavsson, T., Sarkar, N., Vaya, I., Jimenez, M., Markovitsi, D., Improta, R., A Joint Experimental/Theoretical Study of the Ultrafast Excited State Deactivation of Deoxyadenosine and 9-Methyladenine in Water and Acetonitrile (2013) Photochem. Photobiol. Sci., 12, pp. 1375-1386
Bisgaard, C., Satzger, H., Ullrich, S., Stolow, A., Excited-State Dynamics of Isolated DNA Bases: A Case Study of Adenine (2009) ChemPhysChem, 10, pp. 101-110
Barbatti, M., Lan, Z., Crespo-Otero, R., Szymczak, J., Lischka, H., Thiel, W., Critical Appraisal of Excited State Nonadiabatic Dynamics Simulations of 9H-Adenine (2012) J. Chem. Phys., 137, pp. 22A503
Kwok, W.-M., Ma, C., Phillips, D.L., Femtosecond Time- and Wavelength-Resolved Fluorescence and Absorption Spectroscopic Study of the Excited States of Adenosine and an Adenine Oligomer (2006) J. Am. Chem. Soc., 62, pp. 11894-11905
Santoro, F., Barone, V., Improta, R., Excited States Decay of the A-T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-Methyl-thymine) 2 Stacked Tetramer (2009) J. Am. Chem. Soc., 131, pp. 15232-15245
Improta, R., Barone, V., Interplay between "neutral" and "charge-Transfer" Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides (2011) Angew. Chem., Int. Ed., 50, pp. 12016-12019
Kohler, B., Nonradiative Decay Mechanisms in DNA Model Systems (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053
Lu, Y., Lan, Z., Thiel, W., Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands (2011) Angew. Chem., Int. Ed., 50, pp. 6864-6867
Mason, W.R., (2007) A Practical Guide to Magnetic Circular Dichroism Spectroscopy, , Wiley: New York
Solheim, H., Ruud, K., Coriani, S., Norman, P., Complex Polarization Propagator Calculations of Magnetic Circular Dichroism Spectra (2008) J. Chem. Phys., 128, p. 094103
Kjærgaard, T., Jørgensen, P., Thorvaldsen, A., Salek, P., Coriani, S., Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories (2009) J. Chem. Theory Comput., 5, pp. 1997-2020
Kjærgaard, T., Kristensen, K., Kauczor, J., Jørgensen, P., Coriani, S., Thorvaldsen, A., Comparison of Standard and Damped Response Formulations of Magnetic Circular Dichroism (2011) J. Chem. Phys., 135, p. 024112
Kjærgaard, T., Coriani, S., Ruud, K., Ab Initio Calculation of Magnetic Circular Dichroism (2012) WIREs Comput. Mol. Sci., 2, pp. 443-455
Fahleson, T., Kauczor, J., Norman, P., Coriani, S., The Magnetic Circular Dichroism Spectrum of the C60 Fullerene (2013) Mol. Phys., pp. 1401-1404
Djerassi, C., Bunnenberg, E., Elder, D.L., Organic Chemical Applications of Magnetic Circular Dichroism (1971) Pure Appl. Chem., 25, pp. 57-90
Sutherland, J.C., Holmquist, B., Magnetic Circular Dichroism of Biological Molecules (1980) Annu. Rev. Biophys. Bioeng., 9, pp. 293-326
Tomasi, J., Mennucci, B., Cammi, R., Quantum Mechanical Continuum Solvation Models (2005) Chem. Rev., 105, pp. 2999-3093
Becke, A.D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
Lee, C., Yang, W., Parr, R., Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density (1988) Phys. Rev. B, 37, pp. 785-789
Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Petersson, G.A., (2009) Gaussian 09, , revision C.3
Gaussian Inc. Wallingford, CT
Yanai, T., Tew, D.P., Handy, N.C., A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) (2004) Chem. Phys. Lett., 393, pp. 51-57
Peach, M.J.G., Helgaker, T., Sałek, P., Keal, T.W., Lutnaes, O.B., Tozer, D.J., Handy, N.C., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional (2006) Phys. Chem. Chem. Phys., 8, pp. 558-562
Woon, D.E., Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties (1994) J. Chem. Phys., 100, pp. 2975-2988
(2013) DALTON, , http://daltonprogram.org/, a molecular electronic structure program, Release Dalton 2013 and LSDalton 2013
Aidas, K., Angeli, C., Bak, K., Bakken, V., Bast, R., Boman, L., Christiansen, O., Dahle, P., The DALTON Quantum Chemistry Program System (2014) WIREs Comput. Mol. Sci., 4, pp. 269-284
Voelter, W., Records, R., Bunnenberg, E., Djerassi, C., Magnetic Circular Dichroism Studies. VI. Investigation of Some Purines, Pyrimidines, and Nucleosides (1968) J. Am. Chem. Soc., 90, pp. 6163-6170
Jacquemin, D., Wathelet, V., Perpète, E.A., Adamo, C., Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules (2009) J. Chem. Theory Comput., 5, pp. 2420-2435
Ferrer, F., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (2013) J. Chem. Theory Comput., 9, pp. 2072-2082
Lan, Z., Lu, Y., Fabiano, E., Thiel, W., QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution (2011) ChemPhysChem, 12, pp. 1989-1998
Ludwig, V., Da Costa, Z., Do Amaral, M., Borin, A., Canuto, S., Serrano-Andrés, L., Photophysics and Photostability of Adenine in Aqueous Solution: A Theoretical Study (2010) Chem. Phys. Lett., 492, pp. 164-169
Mennucci, B., Toniolo, A., Tomasi, J., Theoretical Study of the Photophysics of Adenine in Aolution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer (2001) J. Phys. Chem. A, 105, pp. 4749-4757
Banyasz, A., Gustavsson, T., Onidas, D., Changenet-Barret, P., Markovitsi, D., Improta, R., Multi-pathway Excited State Relaxation of Adenine Oligomers in Aqueous Solution: A Joint Theoretical and Experimental Study (2013) Chem.-Eur. J., 19, pp. 3762-3774
Santoro, F., Improta, R., Avila, F., Segado, M., Lami, A., The Interplay between Neutral Exciton and Charge Transfer States in Single-Strand Polyadenine: A Quantum Dynamical Investigation (2013) Photochem. Photobiol. Sci., 12, pp. 1527-1543
Olaso-Gonzalez, G., Merchàn, M., Serrano-Andrés, L., The Role of Adenine Excimers in the Photophysics of Oligonucleotides (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Yamazaki, S., Domcke, W., Sobolewski, A.L., Nonradiative Decay Mechanisms of the Biologically Relevant Tautomer of Guanine (2008) J. Phys. Chem. A, 112, pp. 11965-11968
Fülscher, M., Serrano-Andrés, L., Roos, B., A Theoretical Study of the Electronic Spectra of Adenine and Guanine (1997) J. Am. Chem. Soc., 119, pp. 6168-6176
Sutherland, J.C., Griffin, K., Magnetic Circular Dichroism of Adenine, Hypoxanthine, and Guanosine 5'-Diphosphate to 180 nm (1984) Biopolymers, 23, pp. 2715-2724
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., Ultrafast Excited-State Dynamics in Nucleic Acids (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hern ndez, C. E., Kohler, B., DNA Excited-State Dynamics: From Single Bases to the Double Helix (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Gonz les, L., Escudero, D., Serrano-Andres, L., Progress and Challenges in the Calculation of Electronic Excited States (2012) ChemPhysChem, 13, pp. 28-51
Serrano-Andr s, L., Merch n, M., Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection?: A Photochemical Perspective (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Silva-Junior, M. R., Schreiber, M., Sauer, S. P. A., Thiel, W., Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction (2008) J. Chem. Phys., 129, pp. 104103/1-104103/14
Conti, I., Alto, P., Stenta, M., Garavelli, M., Orlandi, G., Adenine Deactivation in DNA Resolved at the CASPT2//CASSCF/AMBER Level (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023
Kwok, W. -M., Ma, C., Phillips, D. L., Femtosecond Time- and Wavelength-Resolved Fluorescence and Absorption Spectroscopic Study of the Excited States of Adenosine and an Adenine Oligomer (2006) J. Am. Chem. Soc., 62, pp. 11894-11905
Mason, W. R., (2007) A Practical Guide to Magnetic Circular Dichroism Spectroscopy, , Wiley: New York
Kj rgaard, T., J rgensen, P., Thorvaldsen, A., Salek, P., Coriani, S., Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories (2009) J. Chem. Theory Comput., 5, pp. 1997-2020
Kj rgaard, T., Kristensen, K., Kauczor, J., J rgensen, P., Coriani, S., Thorvaldsen, A., Comparison of Standard and Damped Response Formulations of Magnetic Circular Dichroism (2011) J. Chem. Phys., 135, p. 024112
Kj rgaard, T., Coriani, S., Ruud, K., Ab Initio Calculation of Magnetic Circular Dichroism (2012) WIREs Comput. Mol. Sci., 2, pp. 443-455
Sutherland, J. C., Holmquist, B., Magnetic Circular Dichroism of Biological Molecules (1980) Annu. Rev. Biophys. Bioeng., 9, pp. 293-326
Becke, A. D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
Dunning, T. H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Petersson, G. A., (2009) Gaussian 09, , revision C. 3
Yanai, T., Tew, D. P., Handy, N. C., A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) (2004) Chem. Phys. Lett., 393, pp. 51-57
Peach, M. J. G., Helgaker, T., Sa ek, P., Keal, T. W., Lutnaes, O. B., Tozer, D. J., Handy, N. C., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional (2006) Phys. Chem. Chem. Phys., 8, pp. 558-562
Woon, D. E., Dunning, T. H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties (1994) J. Chem. Phys., 100, pp. 2975-2988
(2013) DALTON, , http: //daltonprogram. org/, a molecular electronic structure program, Release Dalton 2013 and LSDalton 2013
F lscher, M., Serrano-Andr s, L., Roos, B., A Theoretical Study of the Electronic Spectra of Adenine and Guanine (1997) J. Am. Chem. Soc., 119, pp. 6168-6176
Sutherland, J. C., Griffin, K., Magnetic Circular Dichroism of Adenine, Hypoxanthine, and Guanosine 5'-Diphosphate to 180 nm (1984) Biopolymers, 23, pp. 2715-2724
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Tipo di articolo: Journal Article,
Impact factor: 7.458, Impact factor a 5 anni: 7.536
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902075875&partnerID=40&md5=66826b56424b94b8aef5f5b1de95dba0
Parole chiave: Complex Polarization Propagator, Dna Bases, Hidden Transitions, Magnetic Circular Dichroism, Photostability, Solvent Effect, Continuum Mechanics, Density Functional Theory, Spectroscopy, Photo-Stability, Positive Ions,
Affiliazioni:
*** IBB - CNR ***
Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden
Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy
Riferimenti:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., Ultrafast Excited-State Dynamics in Nucleic Acids (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., DNA Excited-State Dynamics: From Single Bases to the Double Helix (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Gustavsson, T., Improta, R., Markovitsi, D., DNA/RNA: Building Blocks of Life under UV Irradiation (2010) J. Phys. Chem. Lett., 1, pp. 2025-2030
Gonzáles, L., Escudero, D., Serrano-Andres, L., Progress and Challenges in the Calculation of Electronic Excited States (2012) ChemPhysChem, 13, pp. 28-51
Serrano-Andrés, L., Merchán, M., Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection?: A Photochemical Perspective (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Matsika, S., Krause, P., Nonadiabatic Events and Conical Intersections (2011) Annu. Rev. Phys. Chem., 62, pp. 621-643
Szalay, P., Watson, T., Perera, A., Lotrich, V., Bartlett, R., Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck-Condon Region (2012) J. Phys. Chem. A, 116, pp. 6702-6710
Fleig, T., Knecht, S., Hättig, C., Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level (2007) J. Phys. Chem. A, 111, pp. 5482-5491
Silva-Junior, M.R., Schreiber, M., Sauer, S.P.A., Thiel, W., Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction (2008) J. Chem. Phys., 129, pp. 104103/1-104103/14
Conti, I., Altoè, P., Stenta, M., Garavelli, M., Orlandi, G., Adenine Deactivation in DNA Resolved at the CASPT2//CASSCF/AMBER Level (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023
Picconi, D., Avila Ferrer, F.J., Improta, R., Lami, A., Santoro, F., Quantum-Classical Effective-Modes Dynamics of the ππ* nπ* Decay in 9H-Adenine. A Quadratic Vibronic Coupling Model (2013) Faraday Discuss., 163, p. 223
Gustavsson, T., Sarkar, N., Vaya, I., Jimenez, M., Markovitsi, D., Improta, R., A Joint Experimental/Theoretical Study of the Ultrafast Excited State Deactivation of Deoxyadenosine and 9-Methyladenine in Water and Acetonitrile (2013) Photochem. Photobiol. Sci., 12, pp. 1375-1386
Bisgaard, C., Satzger, H., Ullrich, S., Stolow, A., Excited-State Dynamics of Isolated DNA Bases: A Case Study of Adenine (2009) ChemPhysChem, 10, pp. 101-110
Barbatti, M., Lan, Z., Crespo-Otero, R., Szymczak, J., Lischka, H., Thiel, W., Critical Appraisal of Excited State Nonadiabatic Dynamics Simulations of 9H-Adenine (2012) J. Chem. Phys., 137, pp. 22A503
Kwok, W.-M., Ma, C., Phillips, D.L., Femtosecond Time- and Wavelength-Resolved Fluorescence and Absorption Spectroscopic Study of the Excited States of Adenosine and an Adenine Oligomer (2006) J. Am. Chem. Soc., 62, pp. 11894-11905
Santoro, F., Barone, V., Improta, R., Excited States Decay of the A-T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-Methyl-thymine) 2 Stacked Tetramer (2009) J. Am. Chem. Soc., 131, pp. 15232-15245
Improta, R., Barone, V., Interplay between "neutral" and "charge-Transfer" Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides (2011) Angew. Chem., Int. Ed., 50, pp. 12016-12019
Kohler, B., Nonradiative Decay Mechanisms in DNA Model Systems (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053
Lu, Y., Lan, Z., Thiel, W., Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands (2011) Angew. Chem., Int. Ed., 50, pp. 6864-6867
Mason, W.R., (2007) A Practical Guide to Magnetic Circular Dichroism Spectroscopy, , Wiley: New York
Solheim, H., Ruud, K., Coriani, S., Norman, P., Complex Polarization Propagator Calculations of Magnetic Circular Dichroism Spectra (2008) J. Chem. Phys., 128, p. 094103
Kjærgaard, T., Jørgensen, P., Thorvaldsen, A., Salek, P., Coriani, S., Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories (2009) J. Chem. Theory Comput., 5, pp. 1997-2020
Kjærgaard, T., Kristensen, K., Kauczor, J., Jørgensen, P., Coriani, S., Thorvaldsen, A., Comparison of Standard and Damped Response Formulations of Magnetic Circular Dichroism (2011) J. Chem. Phys., 135, p. 024112
Kjærgaard, T., Coriani, S., Ruud, K., Ab Initio Calculation of Magnetic Circular Dichroism (2012) WIREs Comput. Mol. Sci., 2, pp. 443-455
Fahleson, T., Kauczor, J., Norman, P., Coriani, S., The Magnetic Circular Dichroism Spectrum of the C60 Fullerene (2013) Mol. Phys., pp. 1401-1404
Djerassi, C., Bunnenberg, E., Elder, D.L., Organic Chemical Applications of Magnetic Circular Dichroism (1971) Pure Appl. Chem., 25, pp. 57-90
Sutherland, J.C., Holmquist, B., Magnetic Circular Dichroism of Biological Molecules (1980) Annu. Rev. Biophys. Bioeng., 9, pp. 293-326
Tomasi, J., Mennucci, B., Cammi, R., Quantum Mechanical Continuum Solvation Models (2005) Chem. Rev., 105, pp. 2999-3093
Becke, A.D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
Lee, C., Yang, W., Parr, R., Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density (1988) Phys. Rev. B, 37, pp. 785-789
Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Petersson, G.A., (2009) Gaussian 09, , revision C.3
Gaussian Inc. Wallingford, CT
Yanai, T., Tew, D.P., Handy, N.C., A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) (2004) Chem. Phys. Lett., 393, pp. 51-57
Peach, M.J.G., Helgaker, T., Sałek, P., Keal, T.W., Lutnaes, O.B., Tozer, D.J., Handy, N.C., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional (2006) Phys. Chem. Chem. Phys., 8, pp. 558-562
Woon, D.E., Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties (1994) J. Chem. Phys., 100, pp. 2975-2988
(2013) DALTON, , http://daltonprogram.org/, a molecular electronic structure program, Release Dalton 2013 and LSDalton 2013
Aidas, K., Angeli, C., Bak, K., Bakken, V., Bast, R., Boman, L., Christiansen, O., Dahle, P., The DALTON Quantum Chemistry Program System (2014) WIREs Comput. Mol. Sci., 4, pp. 269-284
Voelter, W., Records, R., Bunnenberg, E., Djerassi, C., Magnetic Circular Dichroism Studies. VI. Investigation of Some Purines, Pyrimidines, and Nucleosides (1968) J. Am. Chem. Soc., 90, pp. 6163-6170
Jacquemin, D., Wathelet, V., Perpète, E.A., Adamo, C., Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules (2009) J. Chem. Theory Comput., 5, pp. 2420-2435
Ferrer, F., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (2013) J. Chem. Theory Comput., 9, pp. 2072-2082
Lan, Z., Lu, Y., Fabiano, E., Thiel, W., QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution (2011) ChemPhysChem, 12, pp. 1989-1998
Ludwig, V., Da Costa, Z., Do Amaral, M., Borin, A., Canuto, S., Serrano-Andrés, L., Photophysics and Photostability of Adenine in Aqueous Solution: A Theoretical Study (2010) Chem. Phys. Lett., 492, pp. 164-169
Mennucci, B., Toniolo, A., Tomasi, J., Theoretical Study of the Photophysics of Adenine in Aolution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer (2001) J. Phys. Chem. A, 105, pp. 4749-4757
Banyasz, A., Gustavsson, T., Onidas, D., Changenet-Barret, P., Markovitsi, D., Improta, R., Multi-pathway Excited State Relaxation of Adenine Oligomers in Aqueous Solution: A Joint Theoretical and Experimental Study (2013) Chem.-Eur. J., 19, pp. 3762-3774
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The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution, exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S0 La transition from the weak S 0Lb transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, La < L b, is the correct one. © 2014 American Chemical Society.
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