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International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
357
T9: P–31
Molecular structure and vibrational spectroscopic analysis of
2-(5-phenyl-2-oxazolyl)-benzoic acid by FT-IR, FT-Raman, NMR
and UV–Vis spectroscopies combined with DFT calculations
M. T. Güllüoğlu
1
, Y. Erdogdu
2
, Ö. Dereli
3
, T.R. Sertbakan
2
, and S. Sağlam
4
1
Department of Elect & Elect Engn., Harran University Sanliurfa, Turkey, e-mail: thrgll@gmail.com
2
Department of Physics, Ahi Evran University, Kirsehir, Turkey,
3
Physics Education, Ahmet Kelesoğlu Education Faculty, Necmettin Erbakan University, Konya,
Turkey
4
Department of Physics, Gazi University, Ankara, Turkey
Literature reveals that to the best of our knowledge DFT calculations and experimental
studies on infrared spectra of 2-(5-phenyl-2-oxazolyl)benzoic acid (POBA) molecule have not
been reported so far. Therefore, we have carried out detailed theoretical and experimental
investigation on the vibrational spectra of this molecule completely. We have utilized the
Density Functional Theory (DFT) [1] with B3LYP [2, 3] as a cost-effective approach, and
BLYP method [4, 5] using 6-311G(d,p) basis set to analysis the conformational stability of
POBA.
The FT-IR spectrum of this molecule is recorded in the region 4000–400 cm
−1
on IFS 66V
spectrophotometer using KBr pellet technique. The FT-Raman spectrum of POBA has been
recorded using 1064 nm line of Nd: YAG laser as excitation wavelength in the region 50–3500
cm
−1
on Bruker FRA 106/SX. The 1H and 13C NMR spectra are taken in chloroform solutions
and all signals are referenced to TMS on a Bruker Superconducting NMR Spectrometer. All
NMR spectra are measured at room temperature.
The calculations were performed at DFT levels by using Gaussian 09 program package,
invoking gradient geometry optimization [4, 5]. In order to establish the stable possible
conformations, the conformational space of title molecule was scanned with molecular mechanic
simulations. This calculation was performed with the Spartan 10 program [6]. The basis set 6-
311G(d,p) was used for the conformational analysis. The optimized structural parameters were
used in the vibrational frequency calculations at the DFT level to characterize all stationary
points as minima. Then, vibrationally averaged nuclear positions of POBA were used for
harmonic vibrational frequency calculations resulting in IR and Raman frequencies. In the
present work, the vibrational modes were assigned on the basis of TED analysis for 6-311G(d,p)
basis set, using SQM program [7].
Keywords: 2-(5-phenyl-2-oxazolyl)benzoic acid; FT-IR; FT-Raman; DFT
References
[1] P. Hohenberg, W. Khon, Phys. Rev. B 136 (1964) 864.
[2] A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
[3] C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
[4] M. J. Frisch, et all., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
[5] H.B. Schlegel, J. Comput. Chem. 3 (1982) 214-218
[6] Spartan 10, Wavefunction Inc., Irvine, CA 92612, USA, (2010).
[7] G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093.
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International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
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INDEX
A
Abdulrahman H.
T3: O–13
Abramczyk H.
I–1
Abrosimova K.
T2: O–9
Açgar Ö.
T9: P–11
Adamczyk A.
T1: O–24, T1: P–63
Adamek D.
T2: O–3
Afkhami A.
T4: P–12, T4: P–13
Albegar A.M.M.
T2: P–26
Alcolea Palafox M. T9: O–1, T9: P–1
Amin N.
T4: P–13
Anderson H.L.
T4: P–3
Andries G.
T6: P–11
Andriyevsky B.
T1: O–18
Antoine R.
I–9
Antonyan G.
T6: P–3
Apyari V.
T6: P–1, T6: P–2,
T6: P–3, T6: P–4,
T6: P–21
Arada Ruiz D.
T3: O–3
Arczewska M.
T2: P–16, T6: P–5
Arenas J.F.
T3: O–3
Armellini C.
K–5
Aroui H.
T9: P–23
Astapovich D.
T2: P–5
Avila Ferrer F.J.
T3: O–3
B
Babiarczuk B.
T1: O–23
Backus E.H.G.
T3: O–2
Baia M.
T6: P–22, T6: P–23
Bajda T.
T5: P–8
Bajko E.
T2: P–21
Bakker H.J.
T3: O–2
Bălan C.
T6: P–23
Bálint Z.
T1: P–1
Banaś D.
T1: P–35
Banaś J.
T1: O–2, T1: P–34
Baranowska M.
T6: P–20
Barańska M.
K–2, I–7, T8: O–3,
T2: P–22, T2: P–31
Barchuk M.
T3: O–8
Barszcz B.
I–8, T2: P–36,
T4: P–6, T6: P–6
Bartel M.
I–5
Batalova A.
T2: O–10
Batyuk L.
T2: P–5
Bayramov A.
T1: O–19
Bąk G.W.
T1: O–20
Bednarska J.
T2: P–17
T2: O–10
Belaya I.
Berbeć S.
T3: P–9
Berest V.
T2: P–5
Berkowicz P.
T2: P–31
Bernasik A.
T1: P–30, T1: P–31
Bialas M.
T2: O–7
Bielańska E.
T3: O–12
Biesiada G.
T2: P–2, T2: P–3
Bil A.
I–15
Birczyńska M.
T2: P–2, T2: P–3
Birczyński A.
T7: O–1
Błażewicz M.
T3: O–10, T1: P–76,
T3: P–12
Bobrowski A.
T1: P–56
Bobruk M.
T1: P–63
Boccaccini A.R.
T1: P–71
Bogdasarov M.
T5: P–11
Boguń M.
T2: P–39
Bojarski P.
T4: O–10
Bonifacio A.
T6: P–22
Bonn M.
T3: O–2
Borah M.M.
T9: P–7
Borak B.
T1: O–23, T1: O–25
Borowski P.
I–13
Bottari C.
I–4
Boulard B.
K–5
Bouř P.
T8: O–3
Breza M.
T9: O–4
Broclawik E.
T9: P–18
BrożeK–Płuska B.
I–1
Bruździak P.
T2: P–37
Brylewska K.
T1: P–49, T5: P–8
Brylewski T.
T1: P–63
Bryndal I.
T2: P–27, T2: P–29,
T2: P–30
Buczek E.
T2: P–32
Buczyńska J.
T1: P–11
Bućko M.M.
T1: P–21, T1: P–58,
T1: P–59
Budkowska K.
T1: P–45
Burian A.
T1: P–80
Bursa B.
I–8
Butarewicz A.
T2: P–23
C
Căinap C.
T6: P–22
Canotilho J.
T1: P–77
Carpentiero A.
K–5
Catalini S.
I–4
Çatıkkaş B.
T9: P–11, T9: P–12
Chachaj-Brekiesz A.
T1: P–20, T4: P–11
Chakkaravarthi G.
T7: O–3
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