Intramolecular CH⋯N interaction in the more stable conformers of N,N,N′,N′-tetramethylethylenediamine

Add time:08/27/2019    Source:sciencedirect.com

The energies and geometric parameters for nine conformers of N,N,N′,N′-tetramethylethylenediamine [TMEDA=(CH3)2NCH2CH2N(CH3)2] have been determined by ab initio calculations at the HF/6-31G* and MP2/6-31G* levels. Among the nine conformers, G′GG′ and GGG′, having the gauche NCH2–CH2N arrangement, are the most stable and the second most stable ones, respectively. It is found that the intramolecular CH…N interaction plays an important role in these two conformers as well in conformers TG′G and GGG. The relative strength of these interactions is analyzed on the basis of Mulliken population analysis and the distance between the interacting methyl hydrogen atom and nitrogen atom.

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