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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. January 2005, Volume 4, Number 1, 31-58

A Density Functional and Molecular Orbital Study of the Methylamine Conformers
Dulal C. Ghosh
Internet Electron. J. Mol. Des. 2005, 4, 31-58

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Abstract:
The physical process of the conformational isomerism of methylamine, H3C-NH2, molecule is studied by density functional theory, DFT and CNDO SCF MO theory. It is demonstrated that a number of molecular orbital and density functional parameters are quite efficient in depicting the rotation-induced fluctuation of molecular structure. The hardness profile demonstrates that the evolution of molecular conformations of methylamine under internal rotation about C-N bond is in accordance with the maximum hardness principle, MHP. An energy-partitioning quest of the origin of barrier to internal rotation is performed. A detailed study of the variation of the decomposed energy components as a function of torsional variables reveals that all the one- and two-center bonded and nonbonded interactions exhibit conformational dependence and have differential stabilizing effect on staggered and eclipsed conformations. The study of the nature of the profiles of the one and two center decomposed energy components as a function of torsional angle demonstrates that a number of such energetic effects follow the dynamics of internal rotation of the methylamine molecule so closely that a number of such energy components can be used as the descriptor potential functions of the process of rotational isomerization reaction of the molecule. The present study concludes unequivocally that barrier does not originate from some intramolecular nonbonded repulsion rather the process of the origin and development of barrier involves the whole skeleton of the molecule.

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