Quantum-Chemical Study of Hydrogen-Bonded Complexes : Understanding Solvent Shifts in the IR Spectra of Alcohols

File(s)
Date
2015-04Author
Phillips, Margaret D.
Advisor(s)
Phillips, James A.
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Show full item recordAbstract
Initially, we were interested in whether the
hydrogen bonding in HF (l) or in H2O (l) is
stronger. Therefore, we examined a series of binary
complexes involving HF & H2O: (H2O)2, (HF)2, and three isomers of H2O/HF. We calculated the interaction energy (Delta E), elongation of the donor bond (Delta RHA), and the extent of electron transfer between the components of the complex.
Subject
Solvent shifts
Hydrogen-bonded complexes
Chemistry
Alcohols
Hydrogen bonding
Posters
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http://digital.library.wisc.edu/1793/74508Type
Presentation
Description
Color poster with text and images.