Conformational analysis of polyfunctional amino compounds by molecular mechanics.: Part II. 1,2-Ethanediamine, 1,3-propanediamine and 1,4-Diazacyclohexane (cas 110-85-0)s

Add time:08/23/2019    Source:sciencedirect.com

The molecular mechanics program developed by Allinger (MM2) has been applied to the conformational analysis of two classes of compounds including NC⋯CN structures: linear diazacompounds and 1,4-diazacyclohexanes. The predictions for the linear compounds (1,2-ethanediamine and 1,3-propanediamine) agree qualitatively with available experimental data and also, in general, with the most reliable ab initio calculations. The results for the cyclic compounds agree quite well with experimental geometrical and energy data derived from electron diffraction and NMR studies respectively.

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