1. Vibrational spectral investigations of Glyoxime
International Turkish Congres on Molecular Spectroscopy
Vibrational spectral investigations of Glyoxime
E. Karakaş Sarıkaya a,b*, Ö. Derelia , F. Sevgic
aA.Keleşoğlu Education Faculty, Department of Physics, Necmettin Erbakan University ,
Meram, 42090, Konya, Turkey
b Science Faculty, Department of Physics, Selcuk University, Konya, Turkey
c Department of Medicinal Laboratory, Vacational School of Health Services of Selcuk University, Selcuklu, Konya, Turkey
*Corresponding author. address: (E.Karakaş Sarıkaya).
OBJECTIVES
This study was conducted to investigate conformational behavior, molecular structure, vibrational analysis of the GO molecule.
INTRODUCTION
Oximes have an important place among coordination compounds and their derivatives have played significant roles as model systems in chemistry and applied chemistry. Generally, they are used as biological model compounds , but they are also used in photography, medicine, agriculture, textiles, technological improvement, dye chemistry, and semi-conductor manufacturing. The synthesis of oximes and vicdioximes and their different derivatives have been the subject of studies for a very long time period. Recent years, the findings of anti tumor effects of coordination compounds in the cancer explorations have increased the attention especially oxime complexes. Our compound Glyoxime (GO) is an importance oxime derivatives.
Methods
Experimental
The GO was synthesized in Selçuk University Chemistry Laboratory.
FT-IR spectrum of solid GO was recorded in the range cm-1 on Brucker IFS 66/S with PIKE Gladi ATR (Diamond) spectrometer at room temperature with 2 cm-1 resolution.
The FT-Raman spectrum was recorded on a Brucker FRA 106/S spectrometer using 1064 nm excitation from a Nd:YAG laser. The detector was a Ge-diode cooled to liquid nitrogen temperature. The upper limit for wavenumbers was 3500 cm-1 and the lower wavenumber is around 50 cm-1.
Methods
Computational
Molecular structural and conformational analysis study of GO was studied before. But vibrational analysis of this compound has not been performed so far.
Geometry optimizations of stable conformer was performed by B3LYP method with 6-311G(d,p) basis set, optimized structural parameters of this conformer was used for the vibrational frequency calculations. Optimization and frequency calculation were performed by the same level of DFT. In this step, all the calculations were performed using Gaussian 03W program package with the default convergence criteria without any constraint on the geometry.
Furthermore, total energy distribution (TED) was calculated by using the scaled quantum mechanic (SQM) method of Parallel Quantum Solutions (PQS) program and fundamental vibrational modes were characterized by their TED. The calculated and scaled frequencies were compared with experimental values and on the basis of this comparison and TED data assignments of fundamental vibrational modes were examined.
The Raman activities were transformed into Raman intensities using Raint program by the expression:
Ii = (n0 - ni)4 (1/ni ) Si
Where Ii is the Raman intensity, Si is the Raman scattering activities, ni is the wavenumber of normal modes, and no denotes the wavenumber of the excitation laser.
Vibrational
Conclusion
The FT-IR and FT-Raman spectra of GO were studied.
The equilibrium geometries, harmonic wavenumbers, ground state energy and dipole moment were calculated for the first time.
The calculated vibrational values are in good agreement when they are compared with IR and Raman experimental data.
References
[1 ] G. A. Jeffrey, J. R. Ruble , J. A. Pople, Acta Cryst. (1982). B38,
Acknowledgment
This work was financially supported by the BAP, Konya Necmettin Erbakan University (Konya) (Project number: )
(Konya/TURKEY).