Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs  

作　　者：Gui-xiu Wang Xiao-yan Ma Jian-ping Wang 

机构地区：[1]Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

出　　处：《Chinese Journal of Chemical Physics》2009年第6期563-570,J0001,共9页化学物理学报（英文）

基　　金：V. ACKNOWLEDGMENT This work was supported by the National Natural Science Foundation of China （No.20773136 and No.30870591）, the National High-Tech Research and Development Program of China （No.2007AA02Z139）, and the Hundred Talent Fund of the Chinese Academy of Sciences.

摘　　要：Changes of molecular structure and associated charge distributions, and changes of anharmonic vibrational parameters from DNA base monomers to the Watson-Crick base pairs, have been investigated at the density functional theory level. Through examination of the NH2, N H, and C=O stretching vibrational modes that are involved in the multiple H-bonds in the base pairs, sensitivity of their diagonal and off-diagonal anharmonicities, as well as anharmonic vibrational couplings, to the structure change are predicted. Our results reveal the intrinsic connection between the anharmonic vibrational potentials, H-bonding, and electrostatic interactions in DNA bases.

关 键 词：Anharmonic vibration ANHARMONICITY COUPLING Two-dimensional infrared spectroscopy DNA base 

分 类 号：O321[理学—一般力学与力学基础] Q987[理学—力学]