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- W169502045 abstract "The structures and energetics of 14 geometric isomers of C[sub 6]H[sub 5]O[sub 2], including phenyl peroxy (C[sub 6]H[sub 5]OO), hydroperoxy phenyl (C[sub 6]H[sub 4]OOH), seven-membered ring C[sub 6](O)H[sub 5]O isomer, three isomers of hydroxyl phenoxy [C[sub 6]H[sub 4]O-(OH)], seven isomers of OC[sub 6]H[sub 5]O (including the three with epoxy structures), and a stable dual-ring C[sub 6]H[sub 5]-O[sub 2] [pi]-complex have been calculated by ab initio molecular orbital methods. All C[sub 6]H[sub 5]O[sub 2] isomers identified except m-OC[sub 6]H[sub 5]O, which is not a local minimum, are more stable than the C[sub 6]H[sub 5] + O[sub 2] reactants. The most stable isomers are the three C[sub 6]H[sub 5]O-(OH) radicals, which are 105-110 kcal/mol below C[sub 6]H[sub 5] + O[sub 2]. The results suggest that several mechanisms may be involved in the C[sub 6]H[sub 5] + O[sub 2] reaction. Vibrational frequencies determined for each isomer at the UHF/6-31G* level of theory have been discussed. 22 refs., 2 figs., 2 tabs." @default.
- W169502045 created "2016-06-24" @default.
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- W169502045 date "1994-10-01" @default.
- W169502045 modified "2023-09-25" @default.
- W169502045 title "Ab Initio Molecular Orbital Calculations of C6H5O2 Isomers" @default.
- W169502045 doi "https://doi.org/10.1021/ja00100a023" @default.
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