Density functional calculations of the heats of formation for various aromatic nitro compounds

Journal of Molecular Structure: THEOCHEM

Volumn 634, Issue 1-3, 2003, Pages 215-224

  Chen, P C ^a   Chieh, Y C ^a   Tzeng, S C ^b  

^a HSIUPING INSTITUTE OF TECHNOLOGY   (Taiwan)

^b TRANSWORLD INSTITUTE OF TECHNOLOGY   (Taiwan)

Author keywords

Aromatic nitro compounds; Density functional theory; Heat of formation; Isodesmic reaction

Indexed keywords

2 NITROANILINE; 2 NITROPHENOL; 2 NITROTOLUENE; 2,4 DINITROANILINE; 2,4 DINITROPHENOL; 2,4 DINITROTOLUENE; 2,5 DINITROTOLUENE; 2,6 DINITROANILINE; 2,6 DINITROPHENOL; 2,6 DINITROTOLUENE; 3 NITROANILINE; 3 NITROPHENOL; 3 NITROTOLUENE; 4 NITROANILINE; 4 NITROPHENOL; 4 NITROTOLUENE; ANILINE DERIVATIVE; AROMATIC COMPOUND; NITRO DERIVATIVE; PHENOL DERIVATIVE; PICRIC ACID; TOLUENE DERIVATIVE; TRINITROTOLUENE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL REACTION; DENSITY FUNCTIONAL CALCULATION; LINEAR REGRESSION ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; REACTION ANALYSIS; TEMPERATURE DEPENDENCE;

EID: 0042878562     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00345-2     Document Type: Article

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