6533b82efe1ef96bd1293136
RESEARCH PRODUCT
Ab initio conformational study of 2,2′:5′,2″-terthiophene
Maurizio CiofaloGianfranco La Mannasubject
Maxima and minimaCrystallographychemistry.chemical_compoundTerthiopheneChemistryComputational chemistryAb initioGeneral Physics and AstronomyPhysical and Theoretical ChemistryEnergy minimizationConformational isomerismBasis setdescription
Abstract The conformers of 2,2′:5′,2″-terthiophene were determined through ab initio MO full geometry optimization with a 6-31G * basis set. Different minima were found corresponding to twisted anti, anti, syn, anti and syn, syn structures. An estimate of the interconversion rate between conformers was performed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1996-12-01 | Chemical Physics Letters |