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Theoretical study on the insertion reactions of Ti+(2F) with HF, HCl, H2O, H2S, NH3, PH3, CH4, and SiH4

✍ Scribed by Chaojie Wang; Song Ye

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
229 KB
Volume
75
Category
Article
ISSN
0020-7608

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✦ Synopsis

The insertion reactions of the titanium atom cation Ti F into HF, HCl, H O, H S, NH , PH , CH , and SiH have been studied by ab initio molecular orbital 2 2 3 3 4 4

theory. All these reactions involve the initial formation of an intermediate complex followed by a hydrogen migration process via a transition state to inserting product. The q Ž 2 . Ti F insertion into eight compounds' reactions show that the reaction with hydride of the right-hand group is more exothermic than that of the left-hand group and has a lower overall barrier, and that the reaction with the second-row hydride has a lower overall barrier and is less exothermic than with the first-row hydride.

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