Abstract
Semiempirical molecular orbital calculations have been used to investigate the properties of certain sulfur and selenium analogs of pharmacologically active agents. Calculations have been performed for acetylthiocholine and acetylselenocholine with and without extravalent d orbitals. The study reveals that octet expansion in the ester fragment of the acetylcholine congeners is not necessary to explain the bonding. Calculations were extended to model compounds where the ether and acyl oxygen are sequentially replaced by sulfur and selenium in an attempt to obtain structure-activity relationships for similar benzoylcholine congeners.
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.
