Abstract
The site of the greatest electronic density of the highest occupied molecular orbital (HOMO) is often taken to be the location of the most energetic electrons in a molecule, and thus the most likely site for reaction with an electrophile. However we show, by reference to the average local ionization energy on a molecular surface, that the HOMO alone often does not locate the most energetic electrons. This is because the HOMO, unlike the average local ionization energy, does not take explicit account of the fact that any molecular site has a significant probability of being occupied by electrons in lower-lying, less energetic molecular orbitals.
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.
