| Yazarlar |
Doç. Dr. Emine BABUR ŞAŞ
Ahi Evran Üniversitesi, Türkiye |
Prof. Dr. Mustafa KURT
Ahi Evran Üniversitesi, Türkiye |
Mustafa Can
İzmir Katip Çelebi Üniversitesi, Türkiye |
|
Salih Okur
İzmir Katip Çelebi Üniversitesi, Türkiye |
|
Şerafettin Demiç
İzmir Katip Çelebi Üniversitesi, Türkiye |
| Özet |
| The molecular structure and vibrations of 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, H-1 and C-13 NMR spectroscopic techniques and NBO analysis. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. H-1 and C-13 NMR spectra and UV-Vis spectrum were recorded in DMSO solution. HOMO-LUMO analysis and molecular electrostatic potential (MEP) analysis were performed. The theoretical calculations for the molecular structure and spectroscopies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After the geometry of the molecule was optimized, vibration wavenumbers and fundamental vibration wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analysis were made using GaussSum 2.2 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra. (C) 2014 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| 5-[(3-Methylphenyl) (phenyl) amino] isophthalic acid (MePIFA), DFT, FT-IR, FT-Raman, Dispersive Raman, UV and NMR spectra |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY |
| Dergi ISSN | 1386-1425 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2014 |
| Cilt No | 133 |
| Sayfalar | 307 / 317 |
| Doi Numarası | 10.1016/j.saa.2014.05.021 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S1386142514007926 |
| Atıf Sayıları | |
| WoS | 1 |
| Google Scholar | 10 |
