Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate

Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate

Reaction paths of base-catalyzed hydrolyses of isoelectronic substrates, Ph–C(=O)–X–Et [X = O (ethyl benzoate) and X = NH (N-ethylbenzamide)], were traced by DFT calculations. To simulate bond interchanges accompanied by proton transfers, a cluster model of Ph–C(=O)–X–Et + OH−(H2O)16 was employed. F...

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Bibliographic Details
Main Authors: Shinichi Yamabe, Wei Guan, Shigeyoshi Sakaki
Format: Article
Language:English
Published: Beilstein-Institut 2013-01-01
Series:Beilstein Journal of Organic Chemistry
Subjects:
basic hydrolyses
DFT calculations
ethyl benzoate
N-ethylbenzamide
reactive intermediates
transition states
Online Access:https://doi.org/10.3762/bjoc.9.22

Internet

https://doi.org/10.3762/bjoc.9.22

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