Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl choline

by Manning, J.; Klimkowski, Valentine Joseph; Siam, Khamis S.; Ewbank, John David; Schäfer, Lothar

The molecular structures of four conformations of methylcarbamate, three forms of ethylcarbamate, four forms of ethylacetate, and of the trans-form of carbamylcholine, were determined by ab initio gradient geometry refinement on the 4-21G level, and the results are compared with the geometries of homologous systems. Significant changes in bond distances and angles are observed with torsional changes, but, barring long-range non-bonded interactions, they are to a large extent localized in that part of the system which is directly involved with the torsional transition; i.e., through-bond effects in a bond distance chain begin to be insignificant after a sequence of three bonds.

Journal
Journal of Molecular Structure-Theochem
Volume
139
Issue
3-4
Year
1986
Start Page
305
ISBN/ISSN
2210-2728; 0166-1280
DOI
10.1016/0166-1280(86)87047-6