Abstract
The geometries of 23 conformations of 1,2-propanediol were refined using the ab initio gradient method at the 4-21G level. The most stable conformera were found to be stabilised by internal hydrogen bonding. A number of structural trends found previously in similar systems have been confirmed. The rotational constants of the two most stable conformations in the 4-21G space, calculated using the ab-initio parameters, were found to agree well with the experimental values obtained previously by microwave spectroscopy.
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.
