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
Yazarlar (4)
Prof. Dr. Afşin Ahmet Kaya Gümüşhane Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Prof. Dr. Elif Çelenk Kaya Gümüşhane Üniversitesi, Türkiye
Orhan Büyükgüngör
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Heterocyclic Communications (Q4) | ||
| Dergi ISSN | 0793-0283 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Ingilizce | Basım Tarihi | 01-2014 |
| Cilt / Sayı / Sayfa | 20 / 1 / 51–59 | DOI | 10.1515/hc-2013-0160 |
| Makale Linki | http://dx.doi.org/10.1515/hc-2013-0160 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| A single crystal of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H38N4O14Zn, (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 … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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