DFT Calculations on Hydrogen-Bonded Complexes Formed Between Guanine and Acrylamide |
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Authors: | Xiuying Chen Ying Zhang Fang Yu Haijun Wang |
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Institution: | (1) Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, 050016, People’s Republic of China; |
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Abstract: | B3LYP/6-311+G* theoretical calculations have been employed to investigate the complexes involving hydrogen bonding between
guanine and acrylamide. Nine stable conformers were obtained by geometry optimization without imaginary frequencies. The calculation
results revealed that the stability of these complexes was accounted for by the intensity and numbers of hydrogen bonds between
guanine and acrylamide, which was proved by the energy analysis and the topological properties at the critical points. In
these optimized complexes, the complex with three hydrogen bonds was the most stable one because it offered the biggest binding
energy. Clearly, the hydrogen bonds appear to be crucial in the stability of these complexes. This work will provide another
nosogenetic interpretation besides the covalent interactions between DNA and acrylamide, which are of interest for studying
DNA mutation. |
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