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Title: Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate single crystal

Abstract

Graphical abstract: ORTEP diagram of HQDBT. - Highlights: • Single crystal XRD and NMR studies confirm the formation of the title compound. • SHG efficiency was found to be 0.6 times that of KDP. • First-order hyperpolarizability (β) was calculated using HF and B3LYP methods. - Abstract: A novel 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate crystal has been grown by slow evaporation technique. The single crystal X-ray diffraction analysis has been done for the title compound and is found to crystallize in orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}. The optical absorption cut-off wavelength is found to be 440 nm. The vibrational analysis has been carried out to assess the functional groups present in the title compound. The molecular structure of the title compound has been confirmed by nuclear magnetic resonance spectroscopy. Thermogravimetric, differential scanning calorimetric and differential thermal analyses reveal the melting point and thermal stability of the title compound. The second harmonic generation efficiency is confirmed by Kurtz–Perry powder technique. Further quantum chemical calculations are performed using Gaussian 03 software.

Authors:
 [1];  [2];  [1]
  1. Department of Physics, National Institute of Technology, Tiruchirappalli 620015 (India)
  2. Department of Physics, Periyar University, Salem 636011 (India)
Publication Date:
OSTI Identifier:
22420750
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 61; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CALORIMETRY; CRYSTAL GROWTH; DIFFERENTIAL THERMAL ANALYSIS; EVAPORATION; HARMONIC GENERATION; HYDRATES; HYDROFLUORIC ACID; MELTING POINTS; METHANOL; MOLECULAR STRUCTURE; MONOCRYSTALS; NMR SPECTRA; NUCLEAR MAGNETIC RESONANCE; OPTICAL PROPERTIES; ORTHORHOMBIC LATTICES; THERMAL GRAVIMETRIC ANALYSIS; X-RAY DIFFRACTION

Citation Formats

Sudharsana, N., Krishnakumar, V., and Nagalakshmi, R., E-mail: nagaphys@yahoo.com. Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate single crystal. United States: N. p., 2015. Web. doi:10.1016/J.MATERRESBULL.2014.09.068.
Sudharsana, N., Krishnakumar, V., & Nagalakshmi, R., E-mail: nagaphys@yahoo.com. Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate single crystal. United States. doi:10.1016/J.MATERRESBULL.2014.09.068.
Sudharsana, N., Krishnakumar, V., and Nagalakshmi, R., E-mail: nagaphys@yahoo.com. 2015. "Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate single crystal". United States. doi:10.1016/J.MATERRESBULL.2014.09.068.
@article{osti_22420750,
title = {Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate single crystal},
author = {Sudharsana, N. and Krishnakumar, V. and Nagalakshmi, R., E-mail: nagaphys@yahoo.com},
abstractNote = {Graphical abstract: ORTEP diagram of HQDBT. - Highlights: • Single crystal XRD and NMR studies confirm the formation of the title compound. • SHG efficiency was found to be 0.6 times that of KDP. • First-order hyperpolarizability (β) was calculated using HF and B3LYP methods. - Abstract: A novel 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate crystal has been grown by slow evaporation technique. The single crystal X-ray diffraction analysis has been done for the title compound and is found to crystallize in orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}. The optical absorption cut-off wavelength is found to be 440 nm. The vibrational analysis has been carried out to assess the functional groups present in the title compound. The molecular structure of the title compound has been confirmed by nuclear magnetic resonance spectroscopy. Thermogravimetric, differential scanning calorimetric and differential thermal analyses reveal the melting point and thermal stability of the title compound. The second harmonic generation efficiency is confirmed by Kurtz–Perry powder technique. Further quantum chemical calculations are performed using Gaussian 03 software.},
doi = {10.1016/J.MATERRESBULL.2014.09.068},
journal = {Materials Research Bulletin},
number = ,
volume = 61,
place = {United States},
year = 2015,
month = 1
}
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