Abstract
Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface. Keywords: hydrogen bond acidity/basicity, O–H frequency shifts, molecular electrostatic potential.
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.
