Design, structural investigation and physicochemical properties of benzotriazolium m-nitrophthalate monohydrate single crystals

Research output: Contribution to journalArticleScientificpeer-review

Researchers

Research units

  • Periyar University
  • State Key Laboratory of Crystal Materials
  • Shandong University
  • Rajah Serfoji Government College
  • Sri Sarada College for Women, Salem-636 016

Abstract

The single crystals of organic salt benzotriazolium m-nitrophthalate monohydrate were grown by slow evaporation technique. It crystallizes in orthorhombic system with space group Pbca. The molecular interactions of the compound have been pictured using Hirshfeld surfaces and fingerprints plots and the results were compared with BZD + ·mNPA . The functional groups were identified by FTIR and FT-Raman spectra. The proton transfer from acid to base was identified from the 1 H and 13 C NMR spectra. The absorption and emission spectrum of BTA + ·mNPA ·H 2 O was recorded in aqueous solution and different solvents, respectively The HOMO and LUMO energy gap of benzotriazole and BTA + ·mNPA ·H 2 O were calculated using density functional theory (DFT). The thermal stability and melting point of hydrated salt was analysed and compared by TG-DTG/DSC study. The anti-oxidant activity of the title compound was evaluated by DPPH and ABTS + Radical scavenging assay. The anti-microbial and anti-cancer activity showed a potential impact in the crystal.

Details

Original languageEnglish
Pages (from-to)40-51
Number of pages12
JournalJOURNAL OF MOLECULAR STRUCTURE
Volume1157
Publication statusPublished - 5 Apr 2018
MoE publication typeA1 Journal article-refereed

    Research areas

  • H and C NMR spectral analysis, Anti-cancer activity, Anti-microbial, Crystal structure, FTIR and FT-Raman, UV–Visible

ID: 37762525