Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Ali Ben AhmedC Minot

Abstract

This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2(1)2(1)2(1) of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm(-1)]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole mu, the polarizability alpha and the hyperpolarizability beta were computed...Continue Reading

References

Aug 1, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·T DammakC Minot

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Citations

Apr 27, 2012·Journal of Amino Acids·Subramanian NatarajanKrishnan Ravikumar
Dec 12, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·A KessentiniT Mhiri
Feb 19, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S MuthuTom Sundius
Feb 19, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Wenqi SunChengbu Liu
Nov 6, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Xiaojing LiuGang Chen
Apr 7, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S MuthuJ Uma Maheswari
May 3, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·A Ben AhmedC Minot
Jun 4, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M ArivazhaganJ Geethapriya
Sep 18, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·H TanakA Pietraszko
May 20, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Ikram DhouibZakaria Elaoud
Dec 17, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·B RajaB Revathi
Nov 16, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Nabil ElleuchChristian Minot
May 13, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Tomasz RojekEwa Matczak-Jon

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