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Ab Initio Study on Mechanisms and Kinetics for Reaction of NCS with NO

✍ Scribed by Chen, Hui-Lung; Zhu, Rongshun; Chen, Hsin-Tsung; Li, Han-Jung; Ju, Shin-Pon

Book ID: 127338709
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 754 KB
Volume: 112
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp8013805

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## Abstract The mechanism of the reaction of H with SiHCl~3~ has been investigated at high level of __ab initio__ molecular orbital theory. Theoretical analysis provides a conclusive evidence that the main process occurring in this reaction is the hydrogen abstraction from the Si‐H bond, the abstra