Abstract
The equilibrium structure and the ring inversion potential of the 2-pyrrolidone molecule has been studied by the semiempirical CNDO/2 and INDO methods. The calculated geometrical parameters are compared with experimental X-ray data with earlier Consistent Force Field (CFF) results. The ring inversion is analyzed in terms of two types of puckering coordinates. The CNDO/2 method was found to yield a strongly nonplanar 2-pyrrolidone ring due to the overestimation of the amide pyramidality while INDO calculations led to a slightly nonplanar ring with an extremely low barrier of inversion.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Collection of Czechoslovak Chemical Communications
Disclaimer: 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.