Theoretical investigation on the heats of formation and the interactions among the isocyano groups in polyisocyanoprismanes C6H6-n(NC)n (n = 1-6)

Journal of Hazardous Materials

Volumn 162, Issue 2-3, 2009, Pages 1317-1321

  Wen Guo, Xu ^a   Xiao Fang, Liu ^a   Shi Xiang, Lu ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Density functional theory; Group interactions; Heats of formation; Isodesmic reaction; Polyisocyanoprismanes

Indexed keywords

CHEMICAL BONDS; FLOW INTERACTIONS; ORGANIC POLYMERS; THERMOCHEMISTRY;

BASIS SETS; BOND DISSOCIATION ENERGIES; FRONTIER ORBITALS; GROUP INTERACTIONS; HEAT OF FORMATIONS; HEATS OF FORMATION; ISODESMIC REACTION; POLYISOCYANOPRISMANES; REFERENCE COMPOUNDS; RELATIVE STABILITIES; TITLE COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

ISOCYANIC ACID DERIVATIVE; POLYISOCYANOPRISMANE DERIVATIVE; UNCLASSIFIED DRUG;

ALKANE; CARBONYL COMPOUND; THEORETICAL STUDY; THERMODYNAMICS;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIPOLE; GROUP DYNAMICS; MOLECULAR STABILITY;

ISOCYANATES; MODELS, THEORETICAL; THERMODYNAMICS;

EID: 57749101755     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2008.06.021     Document Type: Article

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