A DFT study of bond dissociation energies of several alkyl nitrate and nitrite compounds

Journal of Molecular Structure: THEOCHEM

Volumn 854, Issue 1-3, 2008, Pages 76-80

  Li, Xiao Hong ^a,b   Tang, Zheng Xin ^a   Jalbout, Abraham F ^c   Zhang, Xian Zhou ^d   Cheng, Xin Lu ^b  

^a HENAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SICHUAN UNIVERSITY   (China)

^c UNIVERSITY OF ARIZONA   (United States)

^d HENAN NORMAL UNIVERSITY   (China)

Author keywords

Alkyl nitrate and nitrite compounds; Bond dissociation energy; Density functional theory; Non local BLYP method

Indexed keywords

EID: 40849142277     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.12.027     Document Type: Article

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