MS Xα calculations on the chlorofluoromethanes

✍ Scribed by Harry J.T. Preston; Joyce J. Kaufman

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 428 KB
• Volume: 50
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80701-x

✦ Synopsis

MS

Xa calculation\ have been pcrforrncd on the chlorofluoromcthancs (Ci.4, Cl-$1, CF#2, Ci C13, CC4) to BFSW.S the applicability of this method for such mixed haiomethancs. The agreement of the ionk~tion potcntwls calculated from transition state energies with the cvperimcntally mm\ured photoelectron spectral ionbation potentials was extremely good. The tranbitlon state procedure was also used to estirnatc the electron affinities of the chlorofluoromctilanes.

The results mdlc&ed that the electron affinities for CT4 and Cl:3CI would hc negative, those for CFCl3 and CC14 should be possitivt: and that for CI:4&. while the calculations show it to be no\itivc, the positive v~iuc was within the dcmonstmted inherent computatlonal &&of the calculational procedure.