FT-IR, FT-Raman, NMR and UV–Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)

Sas, E.B.; Kose, Etem; Kurt, Mustafa; Karabacak, M.

doi:10.1016/j.saa.2014.08.049

Cited by 27 publications

(14 citation statements)

References 44 publications

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“…OH stretching band of free 2,3dmpba is shown at 3368 cm -1 for the solid phase. This observation is consistent with previously reported paper [18]- [21], [28]. As seen from Table 4, they are observed at 3468 cm -1 , 3351 cm -1 , 3350 cm -1 and 3351 cm -1 in chloroform, dichloromethane, ethanol and methanol, respectively, as one strong and broad band.…”

Section: Resultssupporting

confidence: 93%

“…Once these bands of some PBA derivatives are investigated, they are comprehensible and this suggests that the intramolecular hydrogen bondings occur in different environments of boronic acids [25]. The hydroxyl stretching bands in the infrared spectra of free 3,4-dichlorophenylboronic acid [18], 2,4-and 2,6-dimethoxyphenylboronic acid [19], [20], 2,3-difluorophenylboronic acid [21] and 5-bromo-2ethoxyphenylboronic acid [28] were observed at 3465/3425, 3480/3339, 3335 and 3400/3332 and 3371 cm -1 correspondingly. However, there is no any peak for 3,5difluorophenylboronic acid [14].…”

Section: Resultsmentioning

confidence: 99%

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Conformational and FTIR analyses of 2,3-dimethoxyphenylboronic acid

Bilge¹

2019

Pamukkale J Eng Sci

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The experimental and theoretical investigations of solvent effect on conformational structure and the hydroxyl stretching vibration of 2,3-dimethoxyphenylboronic acid (2,3-dmpba; C6H3(OCH3)2B(OH)2) molecule were studied by Fourier transform infrared (FTIR) spectroscopy and density functional theory (DFT). Calculations were performed by four conformational isomers of the title compound in eighteen different organic solvents by the polarizable continuum model (PCM). Scaled quantum mechanical (SQM) method was performed for the vibrational analysis. Most stable conformational isomer of the compound is independent of the solvent effect. Results of SQM method are very successful in determining the solvent effect on vibrational frequency. Experimental and theoretical findings from the present search will be useful to understand structural characteristics of phenylboronic acid derivatives. 2,3-dimetoksifenil boronik asit molekülünün (2,3-dmpba; C6H3(OCH3)2B(OH)2) konformasyonel yapısı ve hidroksil (OH) gerilmeleri titreşimi üzerindeki çözücü etkisi Fourier dönüşümlü kızılötesi spektroskopisi (FTIR) ve yoğunluk fonksiyonel teorisi (YFT) ile birlikte hem deneysel hem de teorik olarak araştırılmıştır. Hesaplamalar polarize süreklilik modeli (PCM) kullanılarak on sekiz farklı organik çözücüde ve bileşiğin dört konformasyonel izomeri üzerinde odaklanmıştır. Titreşim analizleri için skalanmış kuantum mekanik model (SQM) kullanılmıştır. Ele alınan molekülün en kararlı konformasyonel izomeri çözücü etkisinden bağımsızdır. SQM metodu titreşim frekansları üzerindeki çözücü etkisini belirlemede oldukça başarılıdır. Bu çalışmadan elde edilen deneysel ve teorik tüm bulgular fenil boronik asit türevlerinin yapısal karakteristiklerini anlamada faydalı olacaktır.

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Section: Resultssupporting

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Conformational and FTIR analyses of 2,3-dimethoxyphenylboronic acid

Bilge¹

2019

Pamukkale J Eng Sci

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“…The C-C bond vibrations occur within five ranges with variable intensity, and were observed at 1625-1590 cm -1 , 1590-1575 cm -1 , 1540-1470 cm -1 , 1465-1430 cm -1 , and 1380-1280 cm -1 , therefore the wavelengths at 1169 {1191} cm -1 , 1416 {1375} cm -1 , 1442 cm -1 , 1481 cm -1 , 1632 cm -1 for (C 2 H 5 ) 4 N[I 2 F] and 1176 {1189} cm -1 , 1299 {1299} cm -1 , 1395 {1379} cm -1 , 1447 cm -1 , 1642 cm -1 for (C 2 H 5 ) 4 N[Br 2 F] indicate that the calculated values show proximity with experimental values [ 19 ].…”

Section: T a B L Ementioning

confidence: 63%

Two Fluoro Compounds of Main Group Elements: Synthesis, Characterization, Theoretical and Spectroscopic Study

2015

JSC

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Two new compounds of fluorine: (C 2 H 5) 4 N[I 2 F] and (C 2 H 5) 4 N[Br 2 F] have been easily synthesized in a nearly quantitative by a direct reaction of (C 2 H 5) 4 NF, I 2 and Br 2. The products were isolated and characterized by elemental analysis and spectroscopic methods such as: Fourier transform infrared spectroscopy (FTIR) and ultraviolet-visible spectroscopy (UV-Vis). These compounds have been studied with the Scalar ZORA relativistic level of theory using the ADF program package. The molecular parameters, and vibrational spectra were calculated. The excitation energies were found by time-dependent perturbation density functional theory (TD-DFT). Molecule optimization, frequencies and excitation energies were calculated with standard Slatertype-orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all atoms. The FTIR, UV-Vis spectra and assignment of principal transitions and total density of state (TDOS) were extracted using the GaussSum 2.2 program. The comparison between experimental and calculated values shows that the experimental results correlate well with the predicted data.

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“…The electronic charge density around of these atoms changes rapidly due to the influence of solvent effect. The chemical shift values of these hydrogens have been subtracted from the graph because of the above reason [9][10][11]. The correlation graph is shown in Figure 5.…”

Section: Resultsmentioning

confidence: 99%