A Theoretical Investigation of the Torsional Potential in 3,3′-Dimethyl-2,2′-bithiophene and 3,4′-Dimethyl-2,2′-bithiophene: A Comparison between HF, MP2, and DFT Theory

Journal of Physical Chemistry A

Volumn 103, Issue 34, 1999, Pages 6800-6804

  Bongini, Alessandro ^a   Bottonio, Andrea ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0008493679     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp990319+     Document Type: Article

References (28)

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28. To further test the reliability of the DFT approach we have investigated at the B3LYP/6-31G* level the torsional potential curve for the nonalkylated system 2,2′-bithiophene. The curve is characterized by the presence of two minima at ω = 30° and 150°. These values agree very well with the experimental values of 36° and 148°.