Quantum chemical study on formation of PCDT/TA from 2-chlorothiophenol precursor

T Dar, M Altarawneh…

Index: Sielex, Klaus; Andersson, Jan T. Chemosphere, 1999 , vol. 38, # 15 p. 3529 - 3539

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Citation Number: 8

Abstract

... Volume: Page: ... 32) The ChemRate code facilitated the estimation of the thermodynamic parameters of S o 298 and C p o (T). The methodology ... The B3LYP functional has been shown to provide accurate thermochemical parameters for PCTA and PCDT.(37, 38). ...