ON THE MECHANISM OF POLARITY REVERSAL CATALYSIS - AN AB-INITIO STUDY OF HYDROGEN-ATOM TRANSFER BETWEEN SILANE AND METHYLTHIYL RADICALS

Authors
SCHIESSER CH SKIDMORE MA
Citation
Ch. Schiesser et Ma. Skidmore, ON THE MECHANISM OF POLARITY REVERSAL CATALYSIS - AN AB-INITIO STUDY OF HYDROGEN-ATOM TRANSFER BETWEEN SILANE AND METHYLTHIYL RADICALS, Journal of the Chemical Society. Perkin transactions. II (Print), (11), 1998, pp. 2329-2331
Citations number
21
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Journal of the Chemical Society. Perkin transactions. II (Print) → ACNP
ISSN journal
03009580
Issue
11
Year of publication
1998
Pages
2329 - 2331
Database
ISI
SICI code
0300-9580(1998):11<2329:OTMOPR>2.0.ZU;2-5
Abstract
At the highest level of theory in this study (CCSD(T)/aug-cc-pVDZ//MP2 /aug-cc-pVDZ), ab initio molecular orbital calculations predict that a bstraction of hydrogen atom from silane (SiH4) by methylthiyl radical (CH3S.) proceeds with an energy barrier of 34.0 kJ mol(-1) and is endo thermic by 18.3 kJ mol(-1).