摘要
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.
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.
基金
supported by the Foundation Study Fund of Tangshan Normal College (No.07C22)
Education Committee Fund of Hebei Province (No.Z2007204,No.Z2007205)
Application Foundation Study Fund of Tangshan City (No.06234501A-10)
Science Study Fund of Tangshan Normal College (No.06D08)
