XIV
h
International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
337
T9: P–11
Theoretical vibrational spectroscopic study of antimony(III) complexes
by using DFT
Berna Çatıkkaş
1
, Nurcan Karacan
2
, Özge Açgar
1
, and Turgay Tunç
3
1
Department of Physics, Mustafa Kemal University, Hatay, Turkey, e-mail: agberna@yahoo.com
2
Department of Chemistry, Gazi University, Ankara, Turkey
3
Department of Chemistry, Ahi Evran University, Kirsehir, Turkey
In this study, the electronic and the vibrational properties of antimony (III) complexes have
been carried out based on Density Functional Theory (DFT) calculation results and observed
Infrared spectrums. First of all, the structural parameters, electronic properties, interest of
electron, ionization energies, dipol moments, frontier molecular orbital and descriptors, map of
molecular electrostatic potential, the non-linear optical properties, harmonic and anharmonic
frequencies of compounds were calculated using DFT hybrid method [1]. In the last part, the
scaled-quantum mechanical (SQM) [2] calculations have been performed by using anharmonic
frequencies and experimental data. Finally, normal modes analysis and their assignments were
carried out with SQM total energy distribution (TED) products.
Keywords: Scaled Quantum Mechanical Method (SQM); Density Functional Theory (DTF)
Acknowledgment
I would like to thanks the Gazi University for providing Gaussian 09W Software. The numerical
calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid
Computing Center (TRUBA Resources).
References
[1] P. Hohenberg, W. Kohn, Physical Review 136 (1964) 864.
[2] P. Pulay, G. Fogarasi, F. Pang, J.E. Boggs, J. Am. Chem. Soc. 2550 (1979) 101.
XIV
h
International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
338
T9: P–12
Infrared spectra, scaled quantum mechanical analysis and density
functional studies of antimony compounds derived from carboxamide
ligands
Berna Çatıkkaş
1
, Turgay Tunç
2
, Nurcan Karacan
3
, and Nilcan Yalçın
1
1
Department of Physics, Mustafa Kemal University, Hatay, Turkey, e-mail: agberna@yahoo.com
2
Department of Chemistry and Process Engineering, Ahi Evran University, Kirsehir, Turkey
3
Department of Chemistry, Gazi University, Ankara, Turkey
In this study, the vibrational and the electronic properties of antimony complexes derived
from carboxamide ligands have been carried out by using density functional (DFT) method. The
map of electron charge distribution, non-linear optic properties and total density of state diagram
analysis of the complexes were performed by using DFT. The force fields generated by the
Gaussian09 programs. The Force fields were scaled to produce scaled quantum mechanical
force fields (SQM-FF). The complete vibrational assignment and analysis of the fundamental
modes of the title compounds were carried out using the observed Infrared data and Total
Energy Distribution (TED) generated from SQM-FF. The assigned fundamental modes and the
electronic parameters of the complexes were compared with the previous reported experimental
values.
Keywords: Scaled Quantum Mechanical Method (SQM), Density Functional Theory (DTF)
Acknowledgment
The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High
Performance and Grid Computing Center (TRUBA Resources).
XIV
h
International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
339
T9: P–13
Structure, vibrations and molecular properties of glyburide studied by
density functional theory and vibrational spectroscopy
Ritika Sachdeva
1
, Abhinav Soni
2
, Prabhjot Kaur
1
, V.P. Singh
1
and G.S.S. Saini
1
1
Department of Physics, Panjab University, Chandigarh,-160014, India. e-mail:
ritika.sachdeva21@gmail.com
2
Department of Physics, DAV College, Bathinda-151001, India
The optimized molecular geometries of two conformers of glyburide molecule were obtained
by using density functional theory calculations. The optimized geometrical parameters were
compared with the available experimental X-ray data. The vibrational wavenumbers of the title
molecule were obtained using same computational level and after refinement with suitable scale
factors were compared with the observed bands in recorded Fourier transform infrared
absorption and Raman spectra. The observed bands have been assigned with the help of
computed vibrational frequencies and potential energy distribution analysis. Using time
dependent density functional theory, absorption spectrum of the title molecule has been
simulated and compared with the recorded spectrum. This study was complemented with the
analysis of frontier molecular orbitals and molecular electrostatic potential surface. Several
reactivity descriptors have also been calculated to explain chemical reactivity of the compound.
In addition, atomic charges, thermodynamic parameters (entropy, heat capacity and enthalpy)
and non linear optical parameters have also been reported. Effect of solvation on glyburide
molecule has also been studied with density functional theory. Optimized structure of the
glyburide has been obtained in methanol and frequencies of various vibrational bands have also
been calculated in methanol solvent. Calculations predict shift in the frequency of certain bands
in the methanol solvent. These interactions have also been investigated by studying possible
donor-acceptor charge transfer interactions using natural bond orbital analysis to ascertain the
origin of these shifts.
Fig. 1. Molecular Electrostatic Potential Surface of Glyburide
Keywords: glyburide; density functional theory; solvation; Raman spectra; Fourier transform infrared absorption
spectra; ultraviolet-Visible spectrum; Frontier Orbitals; Molecular electrostatic potential surface; natural bond
orbitals; non linear optical properties
Acknowledgment
This work is financially supported by the University Grant Commission, India. IR and UV-Visible spectra
were recorded at SAIF, Panjab University.
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