Spectroscopic studies on 9H carbazole 9 4 phenyl boronic acid pinacol ester by DFT method
Yazarlar (5)
Prof. Dr. Emine BABUR ŞAŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Kırşehir Ahi Evran Üniversitesi, Türkiye
İzmir Kâtip Çelebi Üniversitesi, Türkiye
İzmir Kâtip Çelebi Üniversitesi, Türkiye
Manisa Celâl Bayar 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-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2016 |
| Cilt / Sayı / Sayfa | 1118 / 1 / 124–138 | DOI | 10.1016/j.molstruc.2016.03.064 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286016302605 | ||
| Özet |
| 9H-Carbazole-9-(4-phenyl) boronic acid pinacol ester (9-CPBAPE) molecule was investigated by FT-IR, Raman, UV vis, H-1 and C-13 NMR spectra. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. H-1, C-13 NMR and UV-vis spectra were recorded in dimethyl sulfoxide (DMSO) solution. The results of theoretical calculations for the spectra of the title molecule were compared with the experimental spectra. The highest occupied molecular orbital (HOMO) the lowest unoccupied molecular orbital (LUMO) and molecular electrostatic potential (MEP) analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G (d,p) basis set calculations using the Gaussian 09 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analyses were performed using GaussSum 2.2 program. (C) 2016 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester | DFT | FT-IR | FT-Raman | Dispersive Raman | UV and NMR spectra | NBO | HOMO-LUMO |
Science Direct
Spectroscopic studies on 9H carbazole 9 4 phenyl boronic acid pinacol ester by DFT method
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 18 |
| SCOPUS | 19 |
| Google Scholar | 20 |