Abinitio Studies of Structural Features Not Easily Amenable to Experiment .3. The influence of lone pair orbital interactions on molecular structure.
by Williams, J. O.; Scarsdale, J. N.; Schaefer, Lothar; Geise, H. J.
The characteristic structural asymmetries and distortions of A-X-Y-B systems in which an electron lone pair is at Y are discussed on the basis of the completely relaxed ab initio equil. geometries of a no. of representative systems including various conformations of methanediol, hydrazine, 1,2-dimethylhydrazine and of compds. with CH3 groups adjacent to -OH, -OCH3, -NH, -NCH3 and C(p). Regardless of quant. overlap and energy gap factors, all calcd. trends in the relative extensions of bond distances and bond angles can be correlated in every detail to qual. predictions based only on the orientational aspects of orbital interaction concepts.
- Journal
- Journal of Molecular Structure-Theochem
- Volume
- 76
- Issue
- 1
- Year
- 1981
- Start Page
- 11-28
- URL
- https://dx.doi.org/10.1016/0166-1280(81)85109-3
- ISBN/ISSN
- 0166-1280
- DOI
- 10.1016/0166-1280(81)85109-3