Thermochemical properties (ΔHf° 298, S°298, and Cp° (T) (10 ≤ T/K ≤ 6000)) of chlorobenzenes, chlorophenols, and monochloro, dichloro dibenzo-p-dioxins and dibenzofurans

Document Type

Conference Proceeding

Publication Date

12-1-2002

Abstract

Thermochemical properties, ΔHf°298, S°298, and Cp°(T) (300 ≤ T/K ≤ 1500) are computed by density functional B3LYP/6-31G(d,p) and B3LYP/6-311+G(3df,2p) calculation methods for 43 species, including all chlorobenzenes, all chlorophenols, and 12 monochloro and dichloro dibenzo-p-dioxins and dibenzofurans. Examples of determination ΔHf°298 are 1,2-dichlorobenzene + benzene → 2 × chlorobenzene, 2-chlorophenol + benzene → phenol + chlorobenzene, etc. All calculation results for the 43 species were presented. Groups for group additivity estimations of heavier aromatic chlorocarbons were also derived. Reaction paths from 2-chlorophenol to dibenzo-p-dioxin and dibenzofuran formations were shown. This is an abstract of a paper presented at the 223rd ACS National Meting (Orlando, FL 4/7-11/2002).

Identifier

23844504800 (Scopus)

Publication Title

ACS Division of Environmental Chemistry Preprints

ISSN

00933066

First Page

327

Last Page

331

Issue

1

Volume

42

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