Abstract

The zero-flux surface criterion for the partitioning of the total molecular electron density is investigated in order to determine the sensitivity of the populations to basis set. Electron populations obtained from this criterion are used to rationalize the acidities and basicities of simple aliphatic alcohols and amines.

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

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.