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International Journal of Quantum Chemistry

Volumn 84, Issue 4, 2001, Pages 426-440

Ab initio study of reactions of hydroxyl radicals with chloro- and fluoro-substituted methanes

(1) El Taher, S a,b

a CAIRO UNIVERSITY (Egypt)

b IMAM ABDULRAHMAN BIN FAISAL UNIVERSITY (Saudi Arabia)

Author keywords

Ab initio; Activation energy; Hydroxyl radical; Reaction enthalpy; Transition state

Indexed keywords

ACTIVATION ENERGY; CHLORINE; ELECTRON ENERGY LEVELS; ENTHALPY; FLUORINE; METHANE; NUMERICAL ANALYSIS; OPTIMIZATION; POTENTIAL ENERGY; SUBSTITUTION REACTIONS; SURFACE REACTIONS;

GEOMETRY OPTIMIZATION; HARTREE FOCK LEVEL; HYDROGEN ABSTRACTION REACTIONS; HYDROXYL REACTIONS; REACTION ENERGIES; SUBSTITUTION EFFECTS; TRANSITION STATES; VIBRATIONAL FREQUENCY CALCULATIONS;

FREE RADICAL REACTIONS;

EID: 0035815889 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.1082 Document Type: Article

Times cited : (18)

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