Journal
STRUCTURAL CHEMISTRY
Volume 20, Issue 4, Pages 743-749Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-009-9477-1
Keywords
Nucleobases; Solution; Polarization; Conformational flexibility; MP2; PCM
Funding
- NSF EPSCoR [440900362427-02]
- Division Of Human Resource Development
- Direct For Education and Human Resources [833178] Funding Source: National Science Foundation
Ask authors/readers for more resources
The results of calculations of molecular structures of nucleic acid bases in polar environment using Polarized Continuum Model of solvent combined with the MP2/cc-pvdz level of ab initio theory demonstrate considerable polarization of thymine, cytosine, and guanine. This phenomenon can be related to considerable contribution of zwitter-ionic resonant forms into total structure of the studied species. It leads to significant increase (about 30%) of frequencies of the out-of-plane pyrimidine ring vibrations and is related to considerable decrease of conformational flexibility of heterocycle due to smaller out-of-plane deformability of pyrimidine ring in zwitter-ionic resonant forms. In the case of adenine, the presence of a polar environment results in an increase of conformational flexibility of pyrimidine ring.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available