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Vibrational spectra and structural studies of nonlinear optical crystal ammonium D, L ‐tartrate: a density functional theoretical approach
Author(s) -
Vidya S.,
Ravikumar C.,
Hubert Joe I.,
Kumaradhas P.,
Devipriya B.,
Raju K.
Publication year - 2011
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2743
Subject(s) - hyperpolarizability , intramolecular force , hydrogen bond , chemistry , density functional theory , natural bond orbital , intermolecular force , raman spectroscopy , molecule , tartrate , single crystal , crystal (programming language) , crystallography , computational chemistry , stereochemistry , inorganic chemistry , organic chemistry , polarizability , optics , programming language , physics , computer science
Single crystals of ammonium D , L ‐tartrate, a potential nonlinear optical (NLO) material of interest, were grown by the slow evaporation technique. The crystal structure was determined by single‐crystal X‐ray diffraction. Fourier transform infrared and Raman spectra of the crystallized molecule were recorded and analyzed. The geometry, intermolecular hydrogen bonding, first hyperpolarizability and harmonic vibrational wavenumbers were calculated with the help of B3LYP density functional theory method. The red shift of hydroxyl and NH 4 + stretching wavenumbers indicate the formation of inter‐ and intramolecular hydrogen bonding. Simultaneous activation of CH stretching wavenumbers shows the presence of intramolecular charge transfer in the molecule. Natural bond orbital analysis was carried out to demonstrate the various inter‐ and intramolecular interactions that are responsible for the stabilization of this molecule, leading to high NLO activity. Copyright © 2010 John Wiley & Sons, Ltd.