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Molecular structure, vibrational spectra and first order hyperpolarizability of anilinium L-tartrate monohydrate (ALTM)

N. KANAGATHARA1, M. K. MARCHEWKA2,* , G. ANBALAGAN3, A. BEN AHMED4, H. FEKI4

Affiliation

  1. Department of Physics, Jaya Engineering College, Chennai-602024
  2. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-422 Wroclaw, Poland
  3. Department of Nuclear Physics, University of Madras, Guindy Campus, Chennai-600025
  4. Laboratory of Applied Physics, Faculty of Sciences 3018, BP 802 Sfax, Tunisia

Abstract

Single crystals of anilinium L-tartrate monohydrate (ALTM) have been grown from slow solvent evaporation technique. The grown crystals have been subjected to single crystal X-ray diffraction and vibrational studies. Single crystal X-ray diffraction study confirmed that ALTM crystallizes in monoclinic system with non-centrosymmetric space group P21 (C2 in Schönflies notation). The geometrical parameters obtained by B3LYP method with 6-31G(d,p) basis set show good agreement with the observed value. The presence of various functional groups is identified by FT-IR and FT-Raman spectrum. The spectroscopic impacts of deuterated ALTM is also considered and discussed. The vibrational spectra have been examined on the basis of quantum chemical density functional theory (DFT) calculations using B3LYP/6-31G (d,p) approach. A detailed interpretation of the infrared spectra of ALTM was also reported. The HOMO-LUMO energy gap and other related molecular properties were discussed and reported. Stability of the molecule arising from hyperconjugative interactions and charge delocalization have been analysed by natural bonding orbital (NBO) analysis. Molecular electrostatic potential was also performed. To investigate microscopic second order non-linear optical behaviour of the examined complex, the electric dipole μ, the polarizability α and the hyperpolarizability β were computed using DFT//B3LYP/6-31G (d,p) method. According to our calculation, ALTM exhibits non-zero β value revealing microscopic second order NLO behaviour and it is found that second harmonic generation efficiency is 0.45 times that of KDP. Differential scanning calorimetric measurements have also been performed on the sample and discussed in detail..

Keywords

Crystal structure, hydrogen bond, FT-IR, FT-Raman, Hyperpolarizability.

Submitted at: March 12, 2015
Accepted at: April 6, 2017

Citation

N. KANAGATHARA, M. K. MARCHEWKA, G. ANBALAGAN, A. BEN AHMED, H. FEKI, Molecular structure, vibrational spectra and first order hyperpolarizability of anilinium L-tartrate monohydrate (ALTM), Journal of Optoelectronics and Advanced Materials Vol. 19, Iss. 3-4, pp. 251-265 (2017)