Computational study of the reactions between XO (X = Cl, Br, I) and dimethyl sulfide

Journal of Physical Chemistry A

Volumn 108, Issue 37, 2004, Pages 7613-7620

  Sayin, Hasan ^a   McKee, Michael L ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMETHYL SULFIDE (DMS); EXOTHERMICITIES; NATURAL BOND ORBIT (NBO); OXYGEN ATOM TRANSFER (OAT);

APPROXIMATION THEORY; CHEMICAL BONDS; CONDENSATION; DEMODULATION; ELECTRONS; HALOGEN COMPOUNDS; OXIDATION; OXYGEN; RATE CONSTANTS;

SULFIDE MINERALS;

EID: 4644253611     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0479116     Document Type: Article

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48. A NBO analysis at the MP2/6-311G(d,p) level (with the MP2 density matrix, i.e., DENSITY = CURRENT) gives a very similar description of the bonding for the CIO-DMS complex.