Growth and spectral analysis of piperazinium L-tartrate salt: A combined experimental and theoretical approach

R. Mathammal*, N. Sudha, R. Shankar, Rajaboopathi Mani, S. Janagi, B. Prabavathi

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

4 Citations (Scopus)

Abstract

This report discusses crystal structure, molecular arrangements, vibrational analysis, UV-Vis-NIR spectrum, fluorescence emission and second harmonic generation (SHG) efficiency of piperazinium L-tartrate (PPZ2+·Tart2−) crystals with the support of theoretical analysis. A good optical quality PPZ2+·Tart2− crystals were grown from slow evaporation of aqueous solution. The PPZ2+·Tart2− crystal belongs to monoclinic system with non-centrosymmetric space group P21. The charge transfer from donor to acceptor moieties and corresponding changes in the bond lengths and bond angles have been observed. The observed functional group vibrations in the experimental FTIR and the Raman spectrum were assigned and compared with theoretical wavenumbers of PPZ2+·Tart2−.The electron distribution on the donor and acceptor in PPZ2+·Tart2− has been clearly visualised using molecular electrostatic potential map. Compared with L-tartaric acid, red shift was observed in absorption and fluorescence spectrum. The low value of dielectric constant and dielectric loss at the higher frequency and its high second harmonic efficiency suggest PPZ2+·Tart2− crystal is less defect free and suitable for NLO applications.

Original languageEnglish
Pages (from-to)87-96
Number of pages10
JournalJOURNAL OF MOLECULAR STRUCTURE
Volume1131
DOIs
Publication statusPublished - 5 Mar 2017
MoE publication typeA1 Journal article-refereed

Keywords

  • DFT
  • Hyperpolarizability
  • Organic salt
  • Second harmonic generation
  • Vibrational spectroscopy

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