The problem of the ipso protonation of toluene and its predominantly disubstituted derivatives was considered by the MP2(fc)/6-31G \*\* //HF/6-31G \* ZPE(HF/6-31G \* ) theoretical model. The substituents involved covered a wide range of different donor-acceptor capabilities. It is shown that the cal
The Absolute Proton Affinity for Isobutene
β Scribed by John C. Traeger
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 357 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0951-4198
No coin nor oath required. For personal study only.
β¦ Synopsis
Threshold photoionization mass spectrometry has been used to measure the appearance energies for the formation of C,H; from isobutane, neopentane and tert-butyl iodide. From the value of 10.821 *0.008 eV for isobutane, a 298 K heat of formation for the tert-butyl cation of 711.4 f 1.1 kJ mol-' is derived, which leads to an absolute proton a n i t y for isobutene of 801.7* 1.4 kJ mol-'.
π SIMILAR VOLUMES
Ab initio SCF calculations with minimal STO-3G and extended 44-31G basis Sets have been performed on the simple alkyl chlorides, HCl to t-BuCI, and their protonated analogs. MINDO/3 calculations are also reported for these species and a variety of cyclic and bicyclic chlorides. The much closer agree
Tandem mass spectrometric studies show that SiH; is formed in bimolecular reactions of SiH, with NH;, C,H<, GHz and C,Hi ions. The dependence of the reaction cross sections on ion energy indicates the formation of SiH; from NH;, C,H:, and C,Hi to be esothcrmic reactions, while formation from C,Hi is