摘要
在高精度的PBE0/6-31+G**水平上对丙酰胺和硅醇甲烷和形成的复合物进行了结构、能量、电荷密度拓扑性质等方面的理论计算。结果表明,两者存在三种结构稳定点,且都以氢键连接。结构中存在着N-H…O、O-H…O和CH…O三种氢键类型;随着氢键类型和氢键个数的不同,相互作用能不同,最强的达到-12.12 kCal/mol。键关键点处电荷密度拓扑性质表明这些氢键均属于非共价相互作用,然而在复合物结构(a)和结构(c)的氢键中,存在着非常弱的共价键成分;复合物形成时还伴随着不同程度的电荷转移过程。随着相互作用能的增强,电荷转移量增加。
The complexes formed between propionamide and silanol methane were calculated theoretically at the high-precision PBE0/6-31+G**level in terms of the structure,energy and charge density topological properties and so on.The results show that three stable structures are found,and they are connected by hydrogen bonds.There are three types of hydrogen bonding in the structure:N-H…O,O-H…O and C-H…O.With different types of hydrogen bonds and number of hydrogen bonds,the interaction energies are different,and the strongest reaches to-12.12 kCal/mol.The topological properties of electron density at bond critical points indicate that these hydrogen bonds are all non-covalent interactions.However,there are very weak covalent bonds in the hydrogen bonds in the complex structure(a)and structure(c).The formation of complexes is also accompanied by different degrees of electron transfer process.As interaction energy increases,the amount of charge transfer increases.
作者
周芳芳
王金树
ZHOU Fangfang;WANG Jinshu(Department of Petroleum Engineering,Chengde Petroleum College,Chengde Hebei 067000,China;Jilin University,Changchun Jilin 130012,China)
出处
《石油化工应用》
CAS
2020年第6期100-102,109,共4页
Petrochemical Industry Application
关键词
丙酰胺
硅醇甲烷
氢键
电荷密度拓扑
电荷转移
propionamide
silanole mthane
hydrogen bonding
topological property of electron density
electron transfer
