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 ?–? 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. © 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.