Ab initio and DFT computational studies on molecular conformations and intramolecular hydrogen bonding in 3-mercapto-but-2-enethial

Journal of Sulfur Chemistry

Volumn 31, Issue 4, 2010, Pages 275-285

  Nadim, Emad Saleh ^a   Raissi, Heidar ^b   Yoosefian, Mehdi ^b   Farzad, Farzaneh ^b   Nowroozi, Ali Reza ^c  

^a PAYAME NOOR UNIVERSITY   (Iran)

^b UNIVERSITY OF BIRJAND   (Iran)

^c UNIVERSITY OF SISTAN AND BALUCHESTAN   (Iran)

Author keywords

3 mercapto but 2 enethial; ab initio; AIM calculation; molecular conformations; related rotamers method

Indexed keywords

COMPLEXATION; COMPUTATION THEORY; CONFORMATIONS; GEOMETRY; HYDROGEN BONDS; TOPOLOGY;

3-MERCAPTO-BUT-2-ENETHIAL; AB INITIO; AB INITIO AND DFT; AIM CALCULATION; B3LYP/6-311++G; HYDROGEN BOND ENERGY; INTRAMOLECULAR HYDROGEN BOND; MOLECULAR CONFORMATION; RELATED ROTAMER METHOD; ROTAMERS;

CHLORINE COMPOUNDS;

EID: 77955600650     PISSN: 17415993     EISSN: 17416000     Source Type: Journal    
DOI: 10.1080/17415993.2010.492871     Document Type: Article

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