Ab initio study of the insertion reactions of Sc + ( 1 D) with HF, HCl, H 2 O, H 2 S, NH 3 , PH 3 , CH 4 , and SiH 4 | Zendy

Ye Song | Zendy; Wang Chaojie | Zendy

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Ab initio study of the insertion reactions of Sc + ( 1 D) with HF, HCl, H 2 O, H 2 S, NH 3 , PH 3 , CH 4 , and SiH 4

Author(s) -

Ye Song,

Wang Chaojie

Publication year - 2005

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/qua.20405

Subject(s) - chemistry , hydride , ab initio , exothermic reaction , scandium , insertion reaction , ab initio quantum chemistry methods , exothermic process , atom (system on chip) , crystallography , computational chemistry , inorganic chemistry , molecule , catalysis , organic chemistry , metal , adsorption , computer science , embedded system

The mechanism of scandium cation Sc + ( 1 D) insertion into HF, HCl, H 2 O, H 2 S, NH 3 , PH 3 , CH 4 , and SiH 4 has been investigated by ab initio molecular theory. All these reactions involve the initial formation of intermediate complexes followed by an H‐atom migration process via a transition state to insertion products. The Sc + ( 1 D) insertion into eight compound reactions indicate that (i) the reaction with hydride of the right‐hand group is more exothermic than that of the left‐hand group and has a lower barrier, and (ii) the reaction with the second‐row hydride has a lower overall barrier and is less exothermic than with the first‐row hydride. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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