A density functional theory study of interaction between formamide and guanine |
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Authors: | An-guo Zhang Mei Qin Zheng-yu Zhou Zhao-kun Jia Rui-yan Hou |
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Affiliation: | (1) Department of Chemistry, Qufu Normal University, Shandong, Qufu, 273165, People’s Republic of China;(2) State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan, 250100, People’s Republic of China |
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Abstract: | Hydrogen bonding in complexes formed between formamide and guanine molecules was completely investigated using density functional theory (DFT) at the 6-311++G(d, p) level. For comparison, the HF and MP2 methods were also used. Nine stable cyclic structures stabilized by two hydrogen bonds were found. One of these was a six-membered ring, five were seven-membered rings, and the others were eight-membered rings. The eight-membered ring is preferable to the seven-and six-membered ones as follows from H-bond lengths and interaction energies. The FG4 structure was calculated to be the most stable, and another cyclic structure, FG5, was least stable because of the six-membered ring and the weakest interaction. The infrared spectrum frequencies, intensities, and vibrational frequency shifts are also reported. The text was submitted by the authors in English. |
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