Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs
- Received Date: 2009-08-05
- Anharmonic vibration, Anharmonicity, Coupling, Two-dimensional infrared spectroscopy, DNA base
Abstract: Changes of molecular structure and associated charge distributions, and changes of anhar-monic 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 re-veal the intrinsic connection between the anharmonic vibrational potentials, H-bonding, and electrostatic interactions in DNA bases.
|Citation:||Gui-xiu Wang, Xiao-yan Ma, Jian-ping Wang. Anharmonic Vibrational Signatures of DNA Bases and Watson-Crick Base Pairs[J]. Chinese Journal of Chemical Physics , 2009, 22(6): 563-570. doi: 10.1088/1674-0068/22/06/563-570|