A Gaussian-3X prediction on the enthalpies of formation of chlorinated phenols and dibenzo-p-dioxins

Journal of Physical Chemistry A

Volumn 112, Issue 8, 2008, Pages 1832-1840

  Wang, Liming ^a,b   Heard, Dwayne E ^b   Piling, Mike J ^b   Seakins, Paul ^b  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

^b UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVITY; DIOXINS; POSITIONAL INTERACTIONS;

CHLORINATION; DENSITY FUNCTIONAL THEORY; ENTHALPY; MATHEMATICAL MODELS; REACTION KINETICS;

PHENOLS;

BENZENE; CHLORINE; DIBENZO(1,4)DIOXIN; DIOXIN; PHENOL DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; HEAT; METHODOLOGY; NORMAL DISTRIBUTION; PHYSICAL CHEMISTRY; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

BENZENE; CHEMISTRY, PHYSICAL; CHLORINE; DIOXINS; HEAT; MODELS, CHEMICAL; MOLECULAR STRUCTURE; NORMAL DISTRIBUTION; PHENOLS; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

EID: 40449137874     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp077478a     Document Type: Article

References (71)