Please use this identifier to cite or link to this item:
http://nopr.niscpr.res.in/handle/123456789/43935| Title: | A quantum chemical study of hydrogen abstraction from silane by methyl radical |
| Authors: | Malar, E J Padma |
| Issue Date: | Jul-1993 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The potential profile for the hydrogen abstraction reaction from silane by methyl radical is computed quantum chemically. The all-valence electrons semiempirical SCF MO methods SINDOI and MNDO predict comparable activation barriers of 68.5 and 75.2 kJ mol-1 respectively. The lower activation barrier of the title reaction as compared to that of the thermoneutral reaction CH3 + CH4 → CH4 + CH3 reflects the greater ease of abstracting a hydrogen atom from silane than that from methane. This is in agreement with the lower bond dissociation energy in silane (377.5 kJ mol-1) than that in methane (431.4 kJ mol-1). |
| Page(s): | 557-560 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.32A(07) [July 1993] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 32A(7) 557-560.pdf | 289.51 kB | Adobe PDF | View/Open |
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