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Theoretical study on the insertion reactions of Ti + ( 2 F) with HF, HCl, H 2 O, H 2 S, NH 3 , PH 3 , CH 4 , and SiH 4
Author(s) -
Wang Chaojie,
Ye Song
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:1<47::aid-qua5>3.0.co;2-i
Subject(s) - chemistry , exothermic reaction , hydride , insertion reaction , ab initio , transition state , exothermic process , hydrogen atom , atom (system on chip) , activation barrier , computational chemistry , hydrogen , group (periodic table) , density functional theory , organic chemistry , catalysis , adsorption , computer science , embedded system
The insertion reactions of the titanium atom cation Ti + ( 2 F) into HF, HCl, H 2 O, H 2 S, NH 3 , PH 3 , CH 4 , and SiH 4 have been studied by ab initio molecular orbital 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 Ti + ( 2 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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 47–54, 1999