Abstract
The 6-31++G ∗∗ basis set has been used to study the conformational properties of ethane-1,2-dithiol. For this purpose we first optimized the sulfur D-gaussian exponent in this basis set. The structures of ten conformers of this molecule were optimized. We found the gTg′ and gTg conformers to be the most stable. Intramolecular hydrogen bonding was found to be very weak. Electron correlation was considered by doing Møller-Plesset second-order calculations on the Hartree-Fock optimized geometries. An extensive comparison with earlier experimental and theoretical studies is also made.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
