A combined experimental and DFT investigation of disazo dye having pyrazole skeleton
Yazarlar (4)
Prof. Dr. Nesrin ŞENER
Kastamonu Üniversitesi, Türkiye
Alpaslan Bayrakdar
Pamukkale Üniversitesi, Türkiye
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 | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 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 | ||
| 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 are responsible for the stabilization of the molecule. The experimental results and theoretical values have been compared. |
| Anahtar Kelimeler |
| Disazo dyes,Diazo-coupling reaction,Solvatochromism,DFT |