摘要
用HF和B3LYP方法计算了十八种脂肪胺的气相碱性,所得结果与实验值在次序上一致,讨论了这些化合物的气相碱性与分子中的电荷分布及电离势、质子亲合能的关系。
The gas-phase basicities of the fatty amines can be measured by their proton affinities. In this paper, the gasphase alkalescence of about eighteen compounds are calculated by the methods of HF and B3LYP, the calculation results are agreed with the experimental values. The gas phase alkalescence of these compounds are as follows= a. MeNH2 〈 EtNH2 PrNH2〈 n-BuNH2〈 n-PentylNH2〈 n-HexylNH2; b. Me2NH〈 Et2NH〈 Pr2NH〈 n-Bu2NH〈 n-Pentyl2 NH〈 n- Hexyl2, NH; c. Me3 N〈 Et3 N〈 Pr3 N〈 n-Bu3 N〈 n-Pentyl3 N〈 n- Hexyl3 N; d. Me3 N〉Me2 NH〉MeNH2, Et3N〉Et2NH〉EtNH2, Pr3N〉ProNH 〉PrNH2, n-Bu3N〉n-Bu2NH〉n-BuNH2, n-Pentyl3N〉n-Pentyl2 NH〉n- PentylNH2, n-Hexyl3 N〉n-Hexyl2 NH〉n-HexylNH2.
出处
《衡阳师范学院学报》
2007年第6期78-83,共6页
Journal of Hengyang Normal University
基金
Natural Science Foundation of the Hunan Province(05JJ40015)Supportecl by the construct program of the key discipline in Hunan province
关键词
从头计算
密度泛函
脂肪胺
气相碱性
电荷分布
电离势
质子亲合势
Ab Initio
B3LYP
fatty amines
Gas-Phase Alkalescence
the charge distribution
ionic potential
proton affinities
