2
58
A.C. Costa Jr. et al. / Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 105 (2013) 251–258
0
1 0
bridge giving an hybrid orbital s p d with 99.96% orbital p partic-
ipation without polarization between the two sulfur atoms.
For the double bond C(4)@N(5) and C(12)@N(13) the molecular
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ꢀ
Conclusions
Synthesis, elementary CHN analysis, FT-Infrared and FT-Raman
spectra of the [Zn(DDTC)
calculations concerning structural analysis show a tetrahedral
framework structure for the ZnS chromosphere. Vibrational
assignments of bands in the infrared spectrum of the [Zn(DDTC)
2
] complex were presented. Theoretical
4
2
]
complex have been done based on the DFT: B3LYP/6-311G (d, p)
quantum mechanical calculation. The most probable assignment
for the skeletal vibrations was based on the interpretation of the
distorted geometry of the normal modes, having as focus the study
of the percentage of deviation of the geometrical parameters. The
results suggest the structure depicted in Fig. 1 as the most proba-
ble, and the full assignment for the complex is presented in Table 2.
The NBO results also indicate an interaction between SAS atoms in
each diethyldithiocarbamate ligands.
[
[
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Acknowledgments
7
[
(
We are grateful to the Brazilian agencies CAPES (PNPD) for the
financial support. Prof. Téllez thanks to FAPESP (Project 2011/
[
[
2
2496-2) for the grant of Visiting Professor at Laboratory of Bio-
[
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Robson Amorin da Silva and CSAAT team from IFRJ for the support
of this work.
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Appendix A. Supplementary material
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1
[
2
Species distribution diagram for the [Zn(DDTC) ] synthesis, cal-
culated infrared and Raman spectra. Supplementary data associ-
[
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Acceptor perspective, Cambridge University Press, 2005.