학술논문
N-methyl acetamide asymmetric vibrational activation.
Document Type
Article
Source
Subject
*ACETAMIDE
*CARBOXAMIDES
*MOIETIES (Chemistry)
*OSCILLATIONS
*MOLECULES
*
*
*
*
Language
ISSN
1432-881X
Abstract
Using ab-initio molecular simulations we have detected an asymmetric vibrational activation effect in N-methyl acetamide. The effect is generated by a favorable disposition of the orthogonal σ–π system present in the carboxamide moiety of N-methyl acetamide, so when the CO site is perturbed, it generates a charge oscillation in the molecule which produces a general vibrational activation in the molecule. Meanwhile, the NH bond stretching does not generate a charge oscillation precluding the vibrational molecular activation which traps the vibrational energy in this specific site of the carboxamide moiety of the N-methyl acetamide molecule. [ABSTRACT FROM AUTHOR]