DFT calculations and experimental FT IR FT Raman NMR UV Vis spectral studies of 3 fluorophenylboronic acid

Karabacak, M.; Kose, E.; BABUR ŞAŞ, EMİNE; Kurt, M.; Asiri, A. M.; Atac, A.

doi:10.1016/j.saa.2014.08.141

DFT calculations and experimental FT IR FT Raman NMR UV Vis spectral studies of 3 fluorophenylboronic acid

Yazarlar (6)

M. Karabacak
Manisa Celâl Bayar Üniversitesi, Türkiye

E. Kose
Manisa Celâl Bayar Üniversitesi, Türkiye

Prof. Dr. Emine BABUR ŞAŞ Kırşehir Ahi Evran Üniversitesi, Türkiye

M. Kurt Kırşehir Ahi Evran Üniversitesi, Türkiye

A. M. Asiri
Faculty of Sciences, King Abdulaziz University, Suudi Arabistan

A. Atac Manisa Celâl Bayar Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q2)
Dergi ISSN	1386-1425 Dergi Bilgileri (2015)
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	02-2015
Kabul Tarihi	–	Yayınlanma Tarihi	01-02-2015
Cilt / Sayı / Sayfa	136 / 0 / 306–320	DOI	10.1016/j.saa.2014.08.141
Makale Linki	http://linkinghub.elsevier.com/retrieve/pii/S138614251401381X
UAK Araştırma Alanları	Spektroskopi

Özet

The spectroscopic (FT-IR, FT-Raman, ¹H and ¹³C NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000-400 cm^-1 and 3500-10 cm^-1, respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts (¹H and ¹³C) were recorded in DMSO solution. The ¹H and ¹³C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV-Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200-400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing.

Anahtar Kelimeler

3-Fluorophenylboronic acid | Density of state NLO | FT-IR and FT-Raman spectra | NMR and UV spectra

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	39
Scopus	43

DFT calculations and experimental FT IR FT Raman NMR UV Vis spectral studies of 3 fluorophenylboronic acid

Dergi Adı	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Kısa Adı	SPECTROCHIM ACTA A
Yayıncı	PERGAMON-ELSEVIER SCIENCE LTD
Açık Erişim	Hayır
ISSN	1386-1425
E-ISSN	1873-3557
Wos Quartile	Q2
Scopus Quartile	Q1
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	SPECTROSCOPY
Scopus Kategoriler	INSTRUMENTATION \| ANALYTICAL CHEMISTRY \| ATOMIC AND MOLECULAR PHYSICS, AND OPTICS \| SPECTROSCOPY

DFT calculations and experimental FT IR FT Raman NMR UV Vis spectral studies of 3 fluorophenylboronic acid

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