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	A theoretical study of the different conformations of N,N,N ',N '-tetramethylethylenediamine
	Wong, NB ; Cheung, YS ; Wu, DY ; Wu DY(吴德印) ; Ren, Y ; Tian, AM ; Li, WK
	2000-06-03
英文摘要	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.
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1021/jp0003858]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wong, NB,Cheung, YS,Wu, DY,et al. A theoretical study of the different conformations of N,N,N ',N '-tetramethylethylenediamine[J],2000.
APA	Wong, NB.,Cheung, YS.,Wu, DY.,吴德印.,Ren, Y.,...&Li, WK.(2000).A theoretical study of the different conformations of N,N,N ',N '-tetramethylethylenediamine..
MLA	Wong, NB,et al."A theoretical study of the different conformations of N,N,N ',N '-tetramethylethylenediamine".(2000).

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