Synthesis, X-ray structural characterization, NLO, MEP, NBO and HOMO-LUMO analysis using DFT study of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate

Heterocyclic communications

article

Afşin Ahmet Kaya¹  Zeynep Demircioğlu²  Elif Çelenk Kaya¹  Orhan Büyükgüngör² 

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

关键词: crystal structure;    heterocyclic;    metallocomplexes;    nicotinamide;    pyridine derivatives;    synthesis;   

DOI  :  10.1515/hc-2013-0160

学科分类：内科医学

来源: De Gruyter

【 摘 要 】

A single crystal of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C 30 H 38 N 4 O 14 Zn, (I) has been obtained. According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by X-ray structure analysis of the current study, which consists of a six-coordinate Zn atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound crystallizes in the monoclinic space group C 2/c with a = 27.9248(18) Å, b = 8.5941(4) Å, c = 14.8344(11) Å, α = 90°, β = 108.651(5)°, γ = 90°, Z = 4. The molecular structure and geometry were also optimized using the B3LYP density functional theory method employing the 6-31G (d) basis set. Molecular electrostatic potential, frontier molecular orbital analysis, nonlinear optical properties and natural bond analysis for the title molecule are also described from the computational process.

【 授权许可】

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