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Reply to the ‘Comment on “Penicillin’s catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012

Abstract

Herein we comparatively comment on the molecular metric ‘amidicity’, a descriptor of amide reactivity, and differing methods to determining it; with focus on lactam-rings. Specifically, our established amidicity percentage (AM%) approach is quantatively contrasted with the transamidation (TA) method. This comment is organised into two sections, firstly addressing the differing methods in context of the computational bases of amidicity. This is followed by the quantitative demonstration that although both the AM% and HRS methods provide estimates of resonance enthalpy (ΔHRE), the former is more reliable across a wider set of systems. The robustness of the AM% approach is affirmed by quantitative matching of experimental NMR and kinetics measurments tracking changes in amide reactivities, including in Penicillin arising from modulation of its amide group, and environmental effects.

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Publication details

The article was received on 09 Jan 2019, accepted on 17 Sep 2019 and first published on 19 Sep 2019


Article type: Comment
DOI: 10.1039/C9CP00152B
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Reply to the ‘Comment on “Penicillin’s catalytic mechanism revealed by inelastic neutrons and quantum chemical theory”’ by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012

    Z. Mucsi, G. A. Chass and I. G. Csizmadia, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP00152B

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