Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study
作者： Manoj K. Shukla , Jerzy Leszczynski
DOI: 10.1080/00268976.2010.496741
关键词: Valence (chemistry) 、 Basis set 、 Potential energy 、 Chemistry 、 Ground state 、 Nucleobase 、 Atomic physics 、 Singlet state 、 Time-dependent density functional theory 、 Molecular physics 、 Solvation
摘要: A comprehensive analysis of the performance TD-DFT method using different density functionals including recently developed medium and long-range correlation corrected have been carried out for lower-lying electronic singlet valence transitions nucleic acid bases Watson–Crick base pairs in gas phase water solution. The standard 6-311++G(d,p) basis set was used. Ground state geometries were optimized at M05-2X/6-311++G(d,p) level. nature potential energy surfaces (PES) ascertained through harmonic vibrational frequency analysis; all found to be minima respective PES. Electronic vertical transition energies also computed CC2/def2-TZVP level phase. effect state-specific solvation on considered PCM model. For isolated B3LYP functional generally superior...
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sci-hub.se 参考文章(65)
Jerzy Leszczynski, COMPUTATIONAL CHEMISTRY: Reviews of Current Trends COMPUTATIONAL CHEMISTRY: Reviews of Current Trends. ,(2006) , 10.1142/5429
G. Schaftenaar, J.H. Noordik, Molden: a pre- and post-processing program for molecular and electronic structures. Journal of Computer-aided Molecular Design. ,vol. 14, pp. 123- 134 ,(2000) , 10.1023/A:1008193805436
Christof Hättig, Andreas Köhn, Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation Journal of Chemical Physics. ,vol. 117, pp. 6939- 6951 ,(2002) , 10.1063/1.1506918
Marek Z. Zgierski, Serguei Patchkovskii, Takashige Fujiwara, Edward C. Lim, On the origin of the ultrafast internal conversion of electronically excited pyrimidine bases. Journal of Physical Chemistry A. ,vol. 109, pp. 9384- 9387 ,(2005) , 10.1021/JP054158N
Oleg A. Vydrov, Gustavo E. Scuseria, Assessment of a long-range corrected hybrid functional. Journal of Chemical Physics. ,vol. 125, pp. 234109- 234109 ,(2006) , 10.1063/1.2409292
Joel S. Novros, Leigh B. Clark, On the electronic spectrum of 1-methyluracil The Journal of Physical Chemistry. ,vol. 90, pp. 5666- 5668 ,(1986) , 10.1021/J100280A038
Cindy A. Sprecher, W. Curtis Johnson, Circular dichroism of the nucleic acid monomers Biopolymers. ,vol. 16, pp. 2243- 2264 ,(1977) , 10.1002/BIP.1977.360161012
Christof Hättig, Florian Weigend, CC2 excitation energy calculations on large molecules using the resolution of the identity approximation Journal of Chemical Physics. ,vol. 113, pp. 5154- 5161 ,(2000) , 10.1063/1.1290013
Daniel W. Miles, Sang J. Hahn, Roland K. Robins, Morris J. Robins, Henry Erying, Vicinal effects on the optical activity of some adenine nucleosides. The Journal of Physical Chemistry. ,vol. 72, pp. 1483- 1491 ,(1968) , 10.1021/J100851A015
Elizabeth Mburu, Spiridoula Matsika, An ab initio study of substituent effects on the excited states of purine derivatives. Journal of Physical Chemistry A. ,vol. 112, pp. 12485- 12491 ,(2008) , 10.1021/JP807145C