Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(L)-tartrate methanol monohydrate single crystal
- Department of Physics, National Institute of Technology, Tiruchirappalli 620015 (India)
- Department of Physics, Periyar University, Salem 636011 (India)
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.
- OSTI ID:
- 22420750
- Journal Information:
- Materials Research Bulletin, Vol. 61; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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