A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals

Computational and Theoretical Chemistry

Volumn 1045, Issue , 2014, Pages 10-21

  Hajipour, Abdol Reza ^a,b   Karimzadeh, Morteza ^a   Jalilvand, Saman ^a   Farrokhpour, Hossein ^a   Chermahini, Alireza Najafi ^a  

^a ISFAHAN UNIVERSITY OF TECHNOLOGY   (Iran)

^b UNIVERSITY OF WISCONSIN SCHOOL OF MEDICINE AND PUBLIC HEALTH   (United States)

Author keywords

DAMO; DFT; Internal rotation; Proton transfer; Solvent effect

Indexed keywords

EID: 84904290401     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.05.019     Document Type: Article

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