Table of Contents
Journal of Crystallography
Volume 2014 (2014), Article ID 856498, 9 pages
http://dx.doi.org/10.1155/2014/856498
Research Article

Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand

1Department of Opticianry, Vocational High School of Health Services, Kilis 7 Aralık University, 79000 Kilis, Turkey
2Department of Chemistry, Arts and Sciences Faculty, Ondokuz Mayıs University, 55139 Samsun, Turkey
3Department of Physics, Arts and Sciences Faculty, Ondokuz Mayıs University, 55139 Samsun, Turkey
4Department of Chemistry, Arts and Sciences Faculty, Giresun University, 28100 Giresun, Turkey

Received 12 September 2013; Revised 23 December 2013; Accepted 11 January 2014; Published 14 April 2014

Academic Editor: Hasan Küçükbay

Copyright © 2014 Fatih Şen et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The paper presents a combined experimental and computational study of hexa(1-vinylimidazole)Ni(II) perchlorate complex. The complex was prepared in the laboratory and crystallized in the monoclinic space group P21/n with (5), (8), (9) Å, , (5), and . The complex has been characterized structurally (by single-crystal X-Ray diffraction) and its molecular structure in the ground state has been calculated using the density functional theory (DFT) methods with 6-31G(d) and LanL2DZ basis sets. Thermal behaviour and stability of the complex were studied by TGA/DTA analyses. Besides, the nonlinear optical effects (NLO), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and the Mulliken charge distribution were investigated theoretically.