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Trends in Applied Spectroscopy   Volumes    Volume 6 
Abstract
Application of ab initio and DFT methods in studies on vibrational spectra of hydrogen-bonded systems
Yordanka Dimitrova
Pages: 43 - 56
Number of pages: 14
Trends in Applied Spectroscopy
Volume 6 

Copyright © 2007 Research Trends. All rights reserved

ABSTRACT
 
The vibrational spectra of the hydrogen-bonded systems, important for chemistry and biology: Vitamin C - 5H2O; carbon monoxide with phenol and o-cyanophenol (syn  and anti); N-bases (TBD) with para- substituted phenols (4-cyanophenol and 4-tert-butylphenol) and complexes containing C-H…O hydrogen bonds (malononitrile – DMSO) have been studied by modern computational methods  (ab initio and DFT calculations with various basis sets). The influence of the hydrogen bonding on the vibrational characteristics (vibrational frequencies and infrared intensities) has been estimated. The changes in the vibrational characteristics upon formation of hydrogen bonds for the studied hydrogen-bonded systems have been predicted by ab initio and DFT calculations. The results from the studies described in the review demonstrate the reliability of the modern computational methods (ab initio and DFT calculations with various basis sets) for studying the vibrational features of the hydrogen bonding systems.
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