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Journal of Molecular Structure: THEOCHEM

Volumn 639, Issue 1-3, 2003, Pages 137-150

Ab initio study of noncatalytic Beckmann rearrangement and hydrolysis of cyclohexanone-oxime in subcritical and supercritical water using the polarizable continuum model

(3) Yamaguchi, Y a Yasutake, N b Nagaoka, M b

a Kyoto Research Park 134 ^* (Japan)

b NAGOYA UNIVERSITY (Japan)

Author keywords

Beckmann rearrangement; Computer simulations; Cyclohexanone oxime; Solvent effects; Supercritical water

Indexed keywords

CAPROLACTAM; CYCLOHEXANONE; HYDROXYLAMINE; OXIME; WATER;

AB INITIO CALCULATION; ARTICLE; BECKMANN REARRANGEMENT; CALCULATION; DIELECTRIC CONSTANT; ENERGY; HYDROLYSIS; MODEL; PROTON TRANSPORT; REACTION ANALYSIS; SUPERCRITICAL FLUID; TEMPERATURE DEPENDENCE;

EID: 84962343958 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/j.theochem.2003.08.064 Document Type: Article

Times cited : (28)

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