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采用密度泛函理论在B3LYP/6-311++G(d,p)水平上对水、苯胺、氯仿与1,1,3,3-四甲基脲分子形成的1:1气相氢键复合物进行计算研究.结果表明,三种物质与1,1,3,3-四甲基脲形成的复合物存在氢键,表现为羰基氧原子的孤对电子与H—X(X=O,N,C)反键轨道的相互作用.氢键的形成使C=O和H—X的伸缩振动频率红移.在标准压力和298.15 K下,氢键复合物的形成是一个放热的非自发过程.
The 1: 1 gas-phase hydrogen-bonded complex of water, aniline and chloroform with 1,1,3,3-tetramethylurea was synthesized by density functional theory at B3LYP / 6-311 ++ G (d, p) The results show that there exists hydrogen bond between the complexes of 1,1,3,3-tetramethylurea and the lone pair of oxygen atoms of carbonyl group, which is related to the H-X (X = O, N, C) anti-orbital interactions. The formation of hydrogen bonds red-shifts the stretching vibrational frequencies of C = O and H-X. The formation of hydrogen bonding complexes at standard pressure and 298.15 K is an exothermic Spontaneous process.