1. International Symposium on Molecular Spectroscopy, 71st Meeting - June 20-24, Champaign-Urbana, Illinois
CALCULATION OF STRUCTURAL AND ELECTRONIC PARAMETERS OF oxalato-ANTIMONY(V) COMPLEXes
Berna CatıkkaS, İsmaİl Kosar
Department of Physics, Mustafa Kemal University, Hatay, Turkey

2. Outline of the talk Motivation Calculations and Results
a. Structure (Geometric parameters)
b. Homo-Lumo and Chemical Properties
c. IR-Raman Spectra
e. NLO Properties of the Compounds
Conclusions

3. MotivatioN L=Oxalato [SbL]- [SbL2]- [SbL3 ]-
Sb(V) L=oxalato compounds,
Method:
DFT/mPW1PW91)/gen
Basis set:
c h : g(d,p)
****
O : cc-pvqz
Sb : sddall
Sb : sdd
By using Gaussian 09 Packet program.
SbV-organic ligand interactions
[SbL]- [SbL2] [SbL3 ]-
M. Tella, G.S. Pokrovski, Stability and structure of pentavalent antimony complexes with aqueous organic ligands, Chem. Geol (2012) 57–68. doi: /j.chemgeo

4. a. Structure (GeometrIc parameters)

5. c. Homo-Lumo and ChemIcal PropertIes
ΔEHomo-Lumo
LUMO
HOMO
ΔE=
Molecular Properties (ev)
[SbL]-
[SbL2]-
[SbL3]-
ELumo
EHomo
ΔEHomo-Lumo
Ionisation Potential (IP)
Electron Affinity (EA)
Chemical Hardness (η)
Electronegativity (χ)
Chemical Potential (μ)
Softness (S) ev-1
Electrophilicity index (ω)
ΔE=
ΔE=

6. The contribution percentage
To quantify the contributions of the moieties to frontier orbitals, the total and partial density of states (PDOS) have been calculated. Which has been partitioned of the C=O and Sb-O groups. The contribution of groups to molecular orbitals is determined with helping TDOS and PDOS graphs that are obtain using by GaussSum program.
The contribution percentage
[SbL]-
[SbL2]-
[SbL3]-
C=O
Sb-O
LUMO 86 13 88 12 14
HOMO 85
ΔE=
ΔE=
ΔE=
N.M. O’Boyle, A.L. Tenderholt, K.M. Langner, J. Comput. Chem. 29 (2008) 839– 845.

7. c. IR-Raman SpectrumS
G. Socrates, Infrared and Raman characteristic group frequencies, doi: /jrs.1238.

8. e. Non Lınear Optıcal Propertıes of Compounds
The polarizability (αtot), the first-order hyperpolarizability (βtot), and their relative component values of the title compounds and urea were given in the Table.
Molecule
<α> (a.u.)
Δα (a.u.)
βtot (a.u.)
βtot (esu)
βtot/βtot(urea*)
[SbL]-
84.9
30.4
4.0
3.4E-32
0.10
[SbL2]-
110.4
71.2
74.8
6.47E-31
1.94
[SbL3]-
135.2
41.2
11.3
9.76E-32
0.29
Urea*
20.3
30.5
38.5
3.33E-31
1.00
Urea is one of the prototypical molecules used in the study of the NLO properties of molecular systems, and therefore, it was used frequently as a threshold value for comparative purposes.

9. Acknowledgements
The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources).
This study was supported by the Research Foundation of Mustafa Kemal University (Project no: 15400)

10. Mustafa Kemal University is located in Antakya, Hatay in mid-south Turkey
THANKs, Regards
Berna Çatıkkaş Department of Physics, Mustafa Kemal University, 31034, Hatay, Türkiye