XIV
h
International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
355
T9: P–29
Structural and vibrational investigation on methyl-2-((succinimidooxy)
carbonyl) benzoate combining FT-IR, FT-Raman and NMR
spectroscopies with DFT calculations
Y. Erdogdu
1
, M.T. Güllüoğlu
2
, Ö. Dereli
3
, S. Sağlam
1
, and T.R. Sertbakan
4
1
Department of Physics, Gazi University, Ankara, Turkey, e-mail: yusuferdogdu@gmail.com
2
Department of Elect & Elect Engn., Harran University Sanliurfa, Turkey
3
Physics Education, Ahmet Kelesoğlu Education Faculty, Necmettin Erbakan University, Konya,
Turkey
4
Department of Physics Ahi Evran University, Kirsehir, Turkey
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of methyl-2-((succinimidooxy) carbonyl) benzoate (MSCB) have been
experimentally and theoretically investigated. The MSCB compound was optimized by using the
B3LYP/6-311G(d,p) calculations. The stability of the molecule arising from hyper-conjugative
interaction and charge delocalization has been analyzed using NBO analysis. Gauge-including
atomic orbital
13
C and
1
H-NMR chemical shifts calculations were carried out and compared with
experimental data. The HOMO and LUMO analysis is used to determine the charge transfer
within the molecule. Molecular electrostatic potential was performed by the DFT method. First
hyperpolarizability is calculated in order to find its role in non-linear optics.
The FT-IR spectrum of MSCB molecule is recorded in the region 4000–400 cm
–1
on Vertex
80 spectrophotometer. The FT-Raman spectrum of MSCB molecule has been recorded using
1064 nm line of Nd: YAG laser as excitation wavelength in the region 50–3500 cm
–1
on the
Thermo scientific DXR Raman Microscope. The
1
H and
13
C NMR spectra are taken in solutions
and all signals are referenced to TMS on a Bruker Ultrashield 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 [1–2]. In order to establish the stable possible
conformations, the conformational space of MSCB molecule was scanned with theoretical
methods. 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 MSCB molecule 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 [3].
Keywords: methyl-2-((succinimidooxy) carbonyl) benzoate; FT-IR; FT-Raman; DFT
References
[1] M.J. Frisch, et all., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
[2] H.B. Schlegel, J. Comput. Chem. 3 (1982) 214.
[3] G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093.
XIV
h
International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
356
T9: P–30
Electronic and spectroscopic investigation of
3-phenyl-1H-pyrazole-5-carboxylic acid by combining FT-IR,
FT-Raman, NMR and 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
In the present work, the quantum chemical calculations were performed by means of the
Gaussian 09 software package, using hybrid density functional theory (DFT) at the B3LYP/6-
311G (d,p) level of theory. All the computations have been carried out in gas phase. In order to
establish the stable possible conformations, the conformational space of 3-phenyl-1H-pyrazole-
5-carboxylic acid (PHPC) molecule was scanned with theoretical methods. The harmonic
vibrational frequencies have been calculated at the same level of theory. The vibrational
frequencies were calculated and scaled, and subsequently values have been compared with the
experimental Infrared and Raman spectra. The vibrational modes were assigned on the basis of
TED analysis for 6-311G(d,p) basis set, using SQM program. The observed and calculated
frequencies are found to be in good agreement [1–3]. The Hirshfeld charge, fukui function and
molecular docking analysis studies have been reported. Additionally, the highest occupied
molecular orbital energy (E
HOMO
), lowest unoccupied molecular orbital energy (E
LUMO
) and the
energy gap between E
HOMO
and E
LUMO
(ΔE
HOMO–LUMO
) have been calculated
Fig. 1. Molecular structure of the most stable conformer of PHPC.
Fig. 2. Fukui function, MESP, HOMO and LUMO plot of PHPC.
Keywords: 3-phenyl-1H-pyrazole-5-carboxylic acid; FT-IR; FT-Raman; DFT
References
[1] M.J. Frisch, et all., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
[2] H.B. Schlegel, J. Comput. Chem. 3 (1982) 214.
[3] G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093.
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