DFT study and NBO analysis of the mutual interconversion of cumulene compounds

Journal of Physical Organic Chemistry

Volumn 20, Issue 5, 2007, Pages 355-364

  Nori Shargh, Davood ^a,b   Deyhimi, Farzad ^c   Boggs, James E ^d   Jameh Bozorghi, Saeed ^a   Shakibazadeh, Romina ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c SHAHID BEHESHTI UNIVERSITY   (Iran)

^d UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

Configurational properties; Cumulene; DFT calculations; Molecular modeling; NBO

Indexed keywords

CHEMICAL BONDS; COMPUTATION THEORY; ENERGY BARRIERS; EXTRAPOLATION; MOLECULAR MODELING;

CONFIGURATIONAL PROPERTIES; CUMULENE; CUMULENE COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 34249656214     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1154     Document Type: Article

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