Abinitio Studies of Structural Features Not Easily Amenable to Experiment .58. Comparison of the molecular structures of some di-tert-butyl compounds of the type (Me3C)2X.
by Siam, Khamis; Ewbank, John D.; Schafer, Lothar; Van Alsenoy, Chris
The mol. structures of title compds. with X = NH, O, SiH2, PH, and S were detd. by ab initio gradient geometry refinements on the 4-21G (first row elements) and 3-3-21G* (second row elements) levels. Together with results previously obtained for di-tert-butylmethane, the structural data allow describing a no. of consistent trends in the homologous systems involving the C-X bonds, C-X-C angles, and internal tert-Bu parameters. Important details of the geometry calcd. for di-tert-butylamine do not agree with a previous electron diffraction study of the compd. which was obtained subject to simplifying assumptions needed for data anal. Due to different interactions with the X-H group, the two tert-Bu groups are found to be nonequiv. in the NH and PH systems.
- Journal
- Journal of Molecular Structure-Theochem
- Volume
- 38
- Issue
- 1-2
- Year
- 1987
- Start Page
- 165-173
- URL
- https://dx.doi.org/10.1016/0166-1280(87)85014-5
- ISBN/ISSN
- 0166-1280
- DOI
- 10.1016/0166-1280(87)85014-5