| Yazarlar |
Mehmet Karabacak
Celâl Bayar Üniversitesi, Türkiye |
|
Etem Köse
Celâl Bayar Üniversitesi, Türkiye |
|
Ahmet Ataç
Celâl Bayar Üniversitesi, Türkiye |
Doç. Dr. Emine BABUR ŞAŞ
Ahi Evran Üniversitesi, Türkiye |
|
Asiri Am
|
Prof. Dr. Mustafa KURT
Ahi Evran Üniversitesi, Türkiye |
| Özet |
| Structurally, boronic acids are trivalent boron-containing organic compounds that possess one alkyl substituent (i.e., C-Br bond) and two hydroxyl groups to fill the remaining valences on the boron atom. We studied 3-bromophenylboronic acid (3BrPBA); a derivative of boronic acid. This study includes the experimental (FT-IR, FT-Raman, H-1 and (1)3C NMR, UV-Vis) techniques and theoretical (DFT-density functional theory) calculations. The experimental data are recorded, FT-IR (4000-400 cm(-1)) and FT-Raman spectra (3500-10 cm(-1)) in the solid phase. H-1 and C-13 NMR spectra are recorded in DMSO solution. UV-Vis spectrum is recorded in the range of 200-400 nm for each solution (in ethanol and water). The theoretical calculations are computed DFT/B3LYP/6-311++G(d,p) basis set. The optimum geometry is also obtained from inside for possible four conformers using according to position of hydrogen atoms after the scan coordinate of these structures. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and parallel quantum solutions (PQS) program. H-1 and C-13 NMR chemical shifts are racked on by using the gauge-invariant atomic orbital (GIAO) method. The time-dependent density functional theory (TD-DFT) is used to find HOMO and LUMO energies, excitation energies, oscillator strengths. The density of state of the studied molecule is investigated as total and partial density of state (TDOS and PDOS) and overlap population density of state (OPDOS or COOP) diagrams have been presented. Besides, frontier molecular orbitals (FMOs), molecular electrostatic potential surface (MEPs) and thermodynamic properties are performed. At the end of this work, the results are ensured beneficial for the literature contribution. (C) 2014 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| 3-Bromophenylboronic acid, FT-IR and FT-Raman spectra, UV-Vis and NMR spectra, HOMO-LUMO, Density of state |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | JOURNAL OF MOLECULAR STRUCTURE |
| Dergi ISSN | 0022-2860 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2014 |
| Cilt No | 1076 |
| Sayfalar | 358 / 372 |
| Doi Numarası | 10.1016/j.molstruc.2014.07.058 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286014007947 |
| Atıf Sayıları | |
| WoS | 23 |
| Google Scholar | 27 |
