Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate

Heterocyclic communications

article

Elif Çelenk Kaya¹  Afşin Ahmet Kaya¹  Zeynep Demircioğlu²  Orhan Büyükgüngör² 

[1] School of Health, Gümüşhane University;Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University

关键词: density functional theory (DFT);    Fukui function analysis;    natural bond analysis;    natural population analysis;    nicotinamide;   

DOI  :  10.1515/hc-2016-0099

学科分类：内科医学

来源: De Gruyter

【 摘 要 】

A single crystal of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C 30 H 34 N 4 NiO 12 (I), was characterized in the solid state by infra-red (IR), ultra-violet (UV) and single crystal X-ray diffraction analysis at 296 K as mononuclear with a distorted octahedral stereochemistry. The complex consists of a six-coordinate Nickel atom in a distorted octahedral environment constructed from two N atoms and four O atoms and crystallizes in the monoclinic space group C 2/c with a =27.7680(16) Å, b =8.5748(3) Å, c =17.8018(9) Å, α=90°, β =108.154(4)°, γ=90°, Z =4. The molecular structure and geometry was also optimized using the B3LYP density functional theory method employing the 6-31G(d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and natural bond analysis (NBO), Mulliken population analyis, natural population analysis (NPA) and Fukui function analysis were also described.

【 授权许可】

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