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Vol. 10 No. 2.0 (2021)
Scholar : National School of Leadership

Research Articles

Experimental and theoretical investigations of intermolecular interactions of a second order NLO crystal: 8-Hydroxyquinolinium salicylate

Published 2021-12-31

  • BINIMOL MARY MATHEW
    • ,
  • SUMA S
    • ,
  • SUDARSUNAKUMAR M.R

BINIMOL MARY MATHEW
MAR IVANIOS COLLEGE

SUMA S
SREE NARAYANA College

SUDARSUNAKUMAR M.R
MAHATMA GANDHI COLLEGE

Abstract

 Multicomponent salt crystal of 8-hydroxyquinolinium salicylate has been synthesised by solid-state grinding method and the structure was confirmed by single crystal XRD analysis. The functional groups were identified by FT-IR spectrum. UV-Visible analysis reveals the optical transparency of the crystal in the visible region. The thermal stability of the crystal was investigated using TG/DTG analysis. Photoluminescence spectrum shows green emission. HOMO-LUMO analysis performed by B3LYP method at 6-311++G (d,p) basis set reveals charge transfer interactions in the molecule. Hirshfeld surface analysis and NCI plots were employed to identify the non-covalent interactions responsible for crystal packing. Second harmonic generation of the compound was investigated using urea as reference.

Keywords

C-H…ℼ interactions, Hirshfeld analysis, Second order NLO, Non- covalent interaction plot, Reduced density gradient

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