Car–Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-nitrobenzamide

The nature of medium strong intra- and intermolecular hydrogen bonding in 2-hydroxy-5-nitrobenzamide in the crystal phase was examined by infrared spectroscopy and Car–Parrinello molecular dynamics simulation. The focal point of our study was the part of the infrared spectra associated with the O–H...

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Veröffentlicht in:	The journal of physical chemistry. B 2012-04, Vol.116 (15), p.4510-4518
Hauptverfasser:	Brela, Mateusz, Stare, Jernej, Pirc, Gordana, Sollner-Dolenc, Marija, Boczar, Marek, Wójcik, Marek J, Mavri, Janez
Format:	Artikel
Sprache:	eng
Schlagworte:	Banded structure Benzamides - chemistry Biocatalysis Computer Simulation Crystals Hydrogen Bonding Hydroxylation Mathematical analysis Models, Molecular Protons Quantization Spectra Spectroscopy, Fourier Transform Infrared Two dimensional Vibration
Online-Zugang:	Volltext
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