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|Title:||The Role of Electrical Interactions in Hydrogen Bonding|
|Department / Program:||Chemistry|
|Degree Granting Institution:||University of Illinois at Urbana-Champaign|
|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.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1987.
|Date Available in IDEALS:||2014-12-15|