University of Illinois Urbana-Champaign

The Role of Electrical Interactions in Hydrogen Bonding

Liu, Shi-Yi

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Description

Title
The Role of Electrical Interactions in Hydrogen Bonding
Author(s)
Liu, Shi-Yi
Issue Date
1987
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Abstract
  • 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.
  • The significance of the success the electrical model has had is that hydrogen bonding no longer appears to be a unique type of interaction. And that it may be possible to look at all molecular clusters in a very uniform way and this may pave the way to better understanding large biomolecular systems and condensed phase chemistry.
Graduation Semester
1987
Type of Resource
text
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http://hdl.handle.net/2142/70373

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