N. Wong, Ys Cheung, Dy Wu
Jun 3, 2000
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Journal
Journal of Physical Chemistry A
Abstract
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 (ΔH°f298) were determined at the G3(MP2) level. The ΔH°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 ΔH°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.