The Role of Electrical Interactions in Hydrogen Bonding

High level theoretical calculations have been used in recent years with great success to study weak hydrogen bonded complexes. Spectroscopic constants and potential energy surfaces are all issues that may be addressed by theoretical investigations. One recurring conclusion from the various studies has been the importance of electrical interactions in hydrogen bonding. A simple model that includes both permanent moment interaction and charge polarization is developed and applied to a wide range of hydrogen bonded complexes. The results from the electrical model is compared with both high level ab initio results and experimental data when available, and it is found that it gives an excellent description of the orientational parameters in weakly bound complexes as well as account very well for the changes in the monomers' potential surfaces as a result of complex formation.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2014

Author dc:creator

• Liu, Shi-Yi

• Chemistry, Physical

Identifier

(UMI)AAI8721696

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/70373