| Yazarlar |
Prof. Dr. Mustafa KURT
Ahi Evran Üniversitesi, Türkiye |
Doç. Dr. Emine BABUR ŞAŞ
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 |
|
Mehmet Karabacak
Celâl Bayar Üniversitesi, Türkiye |
|
Ty Jayavarthanan
|
|
Sundaraganesan Ny
|
|
İçli Sıddık
|
| Özet |
| A complete structural and vibrational analysis of the 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid (TPBA), was carried out by ab initio calculations, at the density functional theory (DFT) method. Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (CIAO) C-13 NMR and H-1 NMR chemical shift values of (TPBA), in the ground state have been calculated by using ab initio density functional theory (DFT/B3LYP) method with 6-311G(d,p) as basis set for the first time. Comparison of the observed fundamental vibrational modes of (TPBA) and calculated results by DFT/B3LYP method indicates that B3LYP level of theory giving yield good results for quantum chemical studies. Vibrational wavenumbers obtained by the DFT/B3LYP method are in good agreement with the experimental data. The study was complemented with a natural bond orbital (NBO) analysis, to evaluate the significance of hyperconjugative interactions and electrostatic effects on such molecular structure. By using TD-DFF method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFF method and the experimental one is determined. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals analysis and thermodynamic properties of TPBA were investigated using theoretical calculations. (C) 2015 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| DFT, TPBA, Vibrational assignments, NBO, NMR, Thermodynamic properties |
| 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 | 01-2016 |
| Cilt No | 152 |
| Sayfalar | 8 / 17 |
| Doi Numarası | 10.1016/j.saa.2015.07.058 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S1386142515301074 |
| Atıf Sayıları | |
| WoS | 11 |
| Google Scholar | 15 |
