Ab initio studies of structural features not easily amenable to experiment. 28. Comparison of the observed ground state rotational constants of the methyl ester of glycine with the rotational constants calculated for some planar and non-planar gradient ge

by Klimkowski, Valentine Joseph; Schäfer, Lothar; Van den Enden, L.; Van Alsenoy, Christian; Caminati, Walther

The rotational constants calculated for the ab initio gradient optimized geometries (4-21 G) of several conformations of the methyl ester of glycine are compared with the observed ground state rotational constants of the system. Conformations with a symmetry plane containing all the heavy atoms and non-planar conformations (0deg

Journal
Journal of Molecular Structure-Theochem
Volume
105
Issue
1-2
Year
1983
Start Page
169
ISBN/ISSN
2210-2728; 0166-1280
DOI
10.1016/0166-1280(83)80043-8