Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+

Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+ The density functional theory calculations were performed to systematically investigate the reaction of Ni with ethyl acetate in the gas phase. The reactive sites and reactivity were predicted by the average local ionization energy (ALIE). All possible reaction pathways were identified, which led to the formation of ketene or ethanol, two acetal units, and acetic acid or ethylene. The product distribution was discussed by means of the Curtin-Hammett principle. In addition, the properties of the chemical bonding evolution along the reaction pathway were studied using various analysis methods including atoms in molecules (AIM) and natural bond orbital (NBO). The frontier molecular orbital interactions were analyzed. The calculation results confirm that there are three reaction paths, in which the path B is the most favorable path, and acetic acid or ethylene is the main product. . . . Keywords Density functional theory Reaction mechanisms Bonding analysis Curtin-Hammett principle Introduction Activation of both C-C H and C-CH results in the decompo- 2 5 3 sition reaction of Ni with butanone. The reaction products are The bond-breaking reaction catalyzed by metal is one of the most always composed of stable neutral organic molecules (methane, important topics [1–6]. The past three decades have http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Structural Chemistry Springer Journals

Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+

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Publisher
Springer US
Copyright
Copyright © 2018 by Springer Science+Business Media, LLC, part of Springer Nature
Subject
Chemistry; Computer Applications in Chemistry; Physical Chemistry; Theoretical and Computational Chemistry
ISSN
1040-0400
eISSN
1572-9001
D.O.I.
10.1007/s11224-018-1125-1
Publisher site
See Article on Publisher Site

Abstract

The density functional theory calculations were performed to systematically investigate the reaction of Ni with ethyl acetate in the gas phase. The reactive sites and reactivity were predicted by the average local ionization energy (ALIE). All possible reaction pathways were identified, which led to the formation of ketene or ethanol, two acetal units, and acetic acid or ethylene. The product distribution was discussed by means of the Curtin-Hammett principle. In addition, the properties of the chemical bonding evolution along the reaction pathway were studied using various analysis methods including atoms in molecules (AIM) and natural bond orbital (NBO). The frontier molecular orbital interactions were analyzed. The calculation results confirm that there are three reaction paths, in which the path B is the most favorable path, and acetic acid or ethylene is the main product. . . . Keywords Density functional theory Reaction mechanisms Bonding analysis Curtin-Hammett principle Introduction Activation of both C-C H and C-CH results in the decompo- 2 5 3 sition reaction of Ni with butanone. The reaction products are The bond-breaking reaction catalyzed by metal is one of the most always composed of stable neutral organic molecules (methane, important topics [1–6]. The past three decades have

Journal

Structural ChemistrySpringer Journals

Published: May 30, 2018

References

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