Changes of molecular structure and associated charge distributions, and changes of anharmonic vibrational parameters from DNA base monomers to the WatsonCrick base pairs, have been investigated at the density functional theory level. Through examination of the NH2, NH, 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.
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Wang et al. (2009) studied this question.
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