Inductive and steric effects on the gas-phase structure of tert-butyl acetate. Electron diffraction and ab initio MO investigations
Journal Article
·
· Journal of Physical Chemistry
- Hokkaido Univ., Sapporo (Japan)
Gas electron diffusion and HF/4-21 G calculations on geometric parameters and harmonic force constants are used to study the molecular structure of tert-butyl acetate. This determined that C{sub 1} = O{sub 2} is (cis) to O{sub 4}-C{sub 5} and the tert-butyl group is staggered to the C{sub 1}-O{sub 4} bond. The structural parameters are also determined. C{sub 1}-O{sub 4} bond length shortening is rationalized in terms of the resonance effect and the electron-releasing inductive effect of substituents. 29 refs., 4 figs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 437439
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 35 Vol. 98; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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