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

Author:

Şen Fatih1,Şahin Ramazan2,Dinçer Muharrem3,Andaç Ömer2,Taş Murat4

Affiliation:

1. Department of Opticianry, Vocational High School of Health Services, Kilis 7 Aralık University, 79000 Kilis, Turkey

2. Department of Chemistry, Arts and Sciences Faculty, Ondokuz Mayıs University, 55139 Samsun, Turkey

3. Department of Physics, Arts and Sciences Faculty, Ondokuz Mayıs University, 55139 Samsun, Turkey

4. Department of Chemistry, Arts and Sciences Faculty, Giresun University, 28100 Giresun, Turkey

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 a=8.442(5), b=13.686(8), c=16.041(9) Å, α=γ=90, β=96.638(5), and Z=1. 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.

Publisher

Hindawi Limited

Subject

Computer Networks and Communications,Hardware and Architecture,Software

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