Abstract
Correlated electronic structure calculations, coupled with atoms in molecules analysis, have been employed in a study of proton transfer in ionic hydrogen bonds. The isoelectronic series FHF-, H3O2-, H5O2+, and N2H7+ are used as models for such processes. Calculations at the MP2/6-311++G** level on the minimum energy structure and the transition state for proton transfer give an estimate of the barrier to proton transfer. Decomposition of the resulting charge distributions and energetics using Bader's techniques provides a deeper understanding of the electronic factors determining proton transfer barriers. It also indicates a fundamental difference between anionic and cationic hydrogen bonds.
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.
