Title

Ab Initio Investigation of Hydrogen Bonding by Carbamates. Complexes including N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether, and methyl acetate

Document Type

Article

Journal/Book Title

Journal of Molecular Structure: TheoChem

Publication Date

12-1988

Publisher

Elsevier

Volume

181

Issue

1-2

First Page

19

Last Page

24

DOI

10.1016/0166-1280(88)80026-5

Abstract

Hydrogen bonds of the type NH··O which occur in interactions between N-methyl methyl carbamate or N-phenyl methylearbamate and (i) a second carbamate, (ii) an ester, and (iii) an ether are studied by ab initio methods using a minimal MINI-1 basis set. Of the three, the ether forms the strongest complex with a carbamate. Replacement of the methyl group bonded to the proton-donating N of the carbamate by a phenyl group leads to a somewhat stronger H-bond in all cases. The electron density patterns are typical of rearrangements that normally accompany H-bond formation.

Comments

http://www.sciencedirect.com/science/article/pii/0166128088800265

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure.

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