Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1137, Issue -, Pages 569-580Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2017.02.088
Keywords
Heterocyclic Schiff base; DFT studies; Hirshfeld surfaces; Non covalent interactions; Antioxidant
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Funding
- Department of Science and Technology (DST), New Delhi, India [EMR-II/2014/000081]
- Board of Research in Nuclear Sciences (BRNS), DAE-BARC, Mumbai, India [35/14/03/2014]
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A heterocyclic Schiff base, (E)-4-(1-((pyridin-2-ylmethyl)imino)ethyl)benzene-1,3-diol (L) was synthesized and isolated as single crystals. Its structure was characterized by FT-IR, UV, H-1 and C-13 NMR, and further confirmed by X-ray crystallography. Qualitatively and quantitatively the various interactions in the crystal structure of L has been analyzed by Hirshfeld surfaces and 2D fingerprint plots. Non covalent interactions have been studied by electron localization function (ELF) and mapped with reduced density gradient (RDG) analysis. The molecular structure was studied computationally by DFT-B3LYP/6-311G(d,p) calculations. HOMO-LUMO energy levels, chemical reactivity descriptors and thermodynamic parameters have been investigated at the same level of theory. The antioxidant potential of L was evaluated experimentally by measuring DPPH free radical scavenging effect using UV-visible spectroscopy and theoretically by DFT. Theoretical parameters, such as bond dissociation enthalpy (BDE) and spin density calculated suggests that antioxidant potential of L is due to H atom abstraction from the OH group. (C) 2017 Elsevier B.V. All rights reserved.
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