Journal
POLYHEDRON
Volume 113, Issue -, Pages 61-72Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2016.04.002
Keywords
Naphthoquinone; Hydrogen bonding; Cis isomer; Trans isomer; Density functional theory
Categories
Funding
- ISRO, India [136]
- Savitribai Phule Pune University, India
- Board of Research in Nuclear Sciences (BRNS), India [37(2)/14/11/2015-BRNS]
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Molecular structures of 2-hydroxy-1,4-naphthoquinone (Lw), its chloro (ClLw; 2-chloro-3-hydroxy-1,4-naphthoquinone) and bromo (BrLw; 2-bromo-3-hydroxy-1,4-naphthoquinone) derivatives and their Zn (II) complexes are derived from the wB97x based density functional theory. The calculations predicted that the trans, trans conformer of the Zn(II) complex of 2-hydroxy-1,4-naphthoquinone (ZnLw) turns out to be of the lowest energy. A comparison of C(2) substituted chloro and bromo derivatives has been presented. Single X-ray crystal structure revealed that the BrLw belongs to monoclinic Cc space group with three independent molecules in its asymmetric unit cell with the crystal network extending through it it stacking whilst the ZnBrLw complex possesses monoclinic P2(1)/n space group and facilitate hydrogen bonding interactions. Electrochemical characterization describing the redox behavior of BrLw and Zn(II) complex in DMSO has been carried out through cyclic voltammetry experiments. (C) 2016 Elsevier Ltd. All rights reserved.
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