Article
Ab Initio Investigation of Hydrogen Bonding by Carbamates. Complexes including N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether, and methyl acetate
Journal of Molecular Structure: THEOCHEM
(1988)
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.
Keywords
- Ab,
- initio,
- hydrogen bonding,
- carbamates,
- complexes,
- N-methyl methylcarbamate,
- N-phenyl methylcarbamate,
- dimethyl ether,
- methyl acetate
Disciplines
Publication Date
January 1, 1988
Citation Information
Ab Initio Investigation of Hydrogen Bonding by Carbamates. Complexes including
N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether, and methyl acetate
M. Remko and S. Scheiner
J. Mol. Struct., Theochem, 1988 181, 19-24.