Premium
Theoretical study of stabling function of the NO to the (CH 3 ) 3 CO · radical
Author(s) -
Zhao Hongmei,
Liu Kun,
Ma Siyu,
Li Zonghe
Publication year - 2004
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.20218
Subject(s) - singlet state , density functional theory , chemistry , reagent , function (biology) , computational chemistry , quantum chemical , thermodynamics , atomic physics , physics , molecule , organic chemistry , excited state , evolutionary biology , biology
The stabling function of the NO to the (CH 3 ) 3 CO · radical has been theoretically investigated. Density functional theory (DFT) calculations are performed to optimize the geometries of relevant species. The single‐point energy is evaluated at CCSD(T)/6‐31++G** level. Three reaction channels of (CH 3 ) 3 CO · + NO in the singlet state are considered. The calculations indicate that NO is a stable reagent of active radical (CH 3 ) 3 CO. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom