A theoretical study of the different conformations of N,N,N′,N′-tetramethylethylenediamine

被引：14
|
作者：
Wong, NB [1 ]
Cheung, YS
Wu, DY
Ren, Y
Tian, AM
Li, WK
机构：
[1] City Univ Hong Kong, Dept Biol & Chem, Kowloon, Hong Kong, Peoples R China
[2] Xiamen Univ, Dept Chem, Xiamen 361005, Fujian, Peoples R China
[3] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China
[4] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 25期
关键词：
D O I：
10.1021/jp0003858
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Nine conformers were identified for N,N,N',N'-tetramethylethylenediamine (TMEDA) with a number of theoretical methods, and their relative energies were compared. The heats of formation at 298 K (Delta H degrees(f298)) were determined at the G3(MP2) level. The Delta H degrees(f298) value for the most stable conformer is -24.7 kJ mol(-1), which is in good agreement with the literature value of -19.7 kJ mol(-1). (The weighted average Delta H degrees(f298) for all conformers is -22.6 kJ mol(-1).) Intramolecular interactions in TMEDA such as the steric effect, gauche effect, anomeric effect, and C-H ... N hydrogen bonding were investigated by molecular mechanics and natural bond orbital analysis.
引用
收藏
页码：6077 / 6082
页数：6
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