Quantum-Chemical Study of Hydrogen-Bonded Complexes : Understanding Solvent Shifts in the IR Spectra of Alcohols
Phillips, Margaret D.
Phillips, James A.
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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.
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