Ab initio structural investigation of methyl and ethyl carbamate, and carbamyl choline
by Manning, John; Klimkowski, V. J.; Siam, K.; Ewbank, J. D.; Schaefer, L.
Mol. structures of 4 conformations of Me carbamate, 3 forms of Et carbamate, 4 forms of EtAcO, and of trans-form of carbamylcholine, were detd. 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 obsd. 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
- 32
- Issue
- 3-4
- Year
- 1986
- Start Page
- 305-314
- URL
- https://dx.doi.org/10.1016/0166-1280(86)87047-6
- ISBN/ISSN
- 0166-1280
- DOI
- 10.1016/0166-1280(86)87047-6