A combined experimental and DFT investigation of disazo dye having pyrazole skeleton
Yazarlar (4)
Prof. Dr. Nesrin ŞENER Kastamonu Üniversitesi, Türkiye
Doç. Dr. Alpaslan Bayrakdar Pamukkale Üniversitesi, Türkiye
Prof. Dr. Hasan Hüseyin Kart Pamukkale Üniversitesi, Türkiye
Prof. Dr. İzzet ŞENER Kastamonu Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q4) | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2017 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-02-2017 |
| Cilt / Sayı / Sayfa | 1129 / 1 / 222–230 | DOI | 10.1016/j.molstruc.2016.09.082 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286016310304 | ||
| UAK Araştırma Alanları |
Organik Kimya
|
||
| Özet |
| Disazo dye containing pyrazole skeleton has been synthesized. The structure of the dye has been confirmed by using FT-IR, 1H NMR, 13C NMR, HRMS spectral technique and elemental analysis. The molecular geometry and infrared spectrum are also calculated by the Density Functional Theory (DFT) employing B3LYP level with 6-311G (d,p) basis set. The chemical shifts calculation for 1H NMR of the title molecule is done by using by Gauge-Invariant Atomic Orbital (GIAO) method by utilizing the same basis sets. The total density of state, the partial density of state and the overlap population density of state diagram analysis are done via Gauss Sum 3.0 program. Frontier molecular orbitals such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and molecular electrostatic potential surface on the title molecule are predicted for various intramolecular interactions that … |
| Anahtar Kelimeler |
| DFT | Diazo-coupling reaction | Disazo dyes | Solvatochromism |
Science Direct
A combined experimental and DFT investigation of disazo dye having pyrazole skeleton
| Atıf Sayıları | |
| Web of Science | 35 |
| Scopus | 39 |
| Google Scholar | 46 |