Abstract
Ab initio molecular orbital calculations have been used to construct torsional potential functions for vinyl alcohol and methyl vinyl ether. Full geometry optimization with the split-valence 3–21G basis set has been carried out and improved energy estimates obtained with basis sets up to the size of split-valence plus polarization (6–31G**) and with valence electron correlation incorporated at the levels of second-(MP2) and third-(MP3) order Møller—Plesset perturbation theory. The most stable rotational isomer of each molecule is found to be the cis structure. For vinyl alcohol, the higher-energy conformer has a planar trans structure and lies about 7–8 kJ mol −1 above the cis form, whereas for methyl vinyl ether, this conformer is predicted to be gauche (with a torsional angle of ∼ 150°) and to lie about 8–9 kJ mol −1 above the cis structure. However, the torsional potential function for methyl vinyl ether is found to be very flat in the region 150–180°.bl]
Sign-in/Register to access full text options 
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 callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
