NDLI: Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies.

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Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Marakchi, K. Zaydoun, S. Kabbaj, O. K. Guédira, F. El Hajji, A. Guennoun, L. El Jastimi, J. Komiha, N.
Description	Country affiliation: Morocco Author Affiliation: Guennoun L ( Laboratoire de Spectroscopie Infrarouge, Département de Chimie, Faculté des Sciences, Université Mohammed V-Agdal, Avenue Ibn Batouta, Rabat, Morocco. guennoun_loubna@yahoo.fr)
Abstract	The purpose of this manuscript is to discuss our investigations of diprotonated guanazolium chloride using vibrational spectroscopy and quantum chemical methods. The solid phase FT-IR and FT-Raman spectra were recorded in the regions 4000-400cm(-1) and 3600-50cm(-1) respectively, and the band assignments were supported by deuteration effects. Different sites of diprotonation have been theoretically examined at the B3LYP/6-31G level. The results of energy calculations show that the diprotonation process occurs with the two pyridine-like nitrogen N2 and N4 of the triazole ring. The molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated for this form by DFT/B3LYP methods, using a 6-31G basis set. Both the optimized geometries and the theoretical and experimental spectra for diprotonated guanazolium under a stable form are compared with theoretical and experimental data of the neutral molecule reported in our previous work. This comparison reveals that the diprotonation occurs on the triazolic nucleus, and provide information about the hydrogen bonding in the crystal. The scaled vibrational wave number values of the diprotonated form are in close agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PED) using the VEDA 4 program.
ISSN	13861425
Volume Number	97
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2012-11-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Guanazole Chemistry Models, Molecular Quantum Theory Spectrum Analysis, Raman Triazoles Vibration Molecular Conformation Spectroscopy, Fourier Transform Infrared Thermodynamics Titrimetry Journal Article Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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