Theoretical Study on Hydrogen Interaction between 5-Fluorouracil and Glycine |
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| Authors: | HE Qin HUO Ai-Xin MENG Xiang-Jun YANG Jing |
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| Affiliation: | Department of Chemistry, Tangshan Normal College, Tangshan, Hebei 063000, China |
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| Abstract: | The geometries, electronic structure, IR spectrum and other properties of hydrogen interaction between 5-fluorouracil and glycine were studied at the B3LYP/6-31+G* level. Single point energy calculations were executed at the B3LYP/6-311++G** and B3LYP/aug-cc-pvdz levels,and natural bond orbital (NBO) analysis was carried out at the B3LYP/6-31+G* level. Finally, the hydrogen bonds were discussed via AIM electronic density topology analysis. |
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| Keywords: | B3LYP hydrogen bond 5-fluorouracil glycine electronic density topology analysis |
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