BOTELHO et al.
References
1
2
C. Airoldi and A. P. Chagas, Coord. Chem. Rev.,
19 (1992) 29.
A. G. Souza, F. Souza Neto, J. H. Souza, R. O. MacÃdo,
1
J. B. L. Oliveira and C. D. Pinheiro, J. Thermal Anal.,
4
9 (1997) 679.
M. A. Bernard and M. Borel, Bull. Soc. Chem. Fr.,
(1969) 3064.
3
9
4
5
J. O. Hill and R. J. Magee, Rev. Inorg. Chem., 3 (1981) 141.
P. M. Burkinshaw and C. T. Mortimer, Coord. Chem. Rev.,
48 (1983) 101.
6
7
8
M. A. R. P. Carvalho, A. G. Souza and C. Airoldi,
J. Chem. Soc., Dalton Trans., (1992) 1235.
A. G. Souza, C. D. Pinheiro, L. C. R. Santos and
M. L. M. Melo, Thermochim. Acta, 231 (1994) 31.
J. R. Botelho, A. G. Souza, L. M. Nunes, A. P. Chagas,
I. M. G. Santos, M. M. da Conceiç±o and P. O. Dunstan,
J. Therm. Anal. Cal., 67 (2002) 413.
Fig. 4 Density of states for the atoms H, S, N, Zn, C and total
density for the investigated cluster
9
M. C. D. Silva, M. M. Conceiç±o, M. F. S. Trindade,
A. G. Souza, C. D. Pinheiro, J. C. Machado and
P. F. A. Filho, J. Therm. Anal. Cal., 75 (2004) 583.
1
1
0 S. C. Dias, M. G. A. Brasilino, C. D. Pinheiro and
A. G. Souza, Thermochim. Acta, 241 (1994) 25.
1 C. Airoldi and A. G. Souza, J. Chem. Thermodyn.,
bottom of the conduction band to the LUMO of the
studied system.
21 (1989) 283.
1
1
2 M. J. Frisch, et al., Gaussian, Inc., Pittsburgh PA 1998.
3 P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, Suppl.,
Conclusions
1 (1985) 299.
4 P. C. Harihara and J. A. Pople, Theor. Chim. Acta,
Thermochemical
parameters
for
complex
Zn[S CN(CH ) ] were determined in this work. It
1
2
3 2 2
28, Suppl., 3 (1973) 213.
15 F. Bonati and R. Ugo, J. Organomet. Chem., 10 (1967) 257.
16 D. D. Wagman, W. H. Evans, V. B. Parker,
may be concluded that the metal-ligand binding is
bidentated, according to infrared spectroscopy re-
sults. Mass spectroscopy results indicate that methyl
complex is very stable.
R. H. Schumm, I. Halow, S. W. Bailey, K. L. Churney and
R. L. Nuttall, J. Phys. Chem. Ref. Data,
11, Suppl., 2 (1982).
Observing Fig. 4 it can be noticed that the complex
present an insulator character, gap=11.18 eV, and the
HOMO displays the prominence of the orbitals from the
sulfur and zinc atoms, which suggests a covalent charac-
ter interaction, since both atoms present several energy
levels at a region in the vicinity of the HOMO.
1
7 M. A. V. Ribeiro da Silva, A. M. M. V. Reis and
R. I. M. C. P. Faria, J. Chem. Thermodyn., 27 (1995) 1365.
8 M. A. V. Ribeiro da Silva, A. M. V. Reis and G. Pilcher,
Thermochim. Acta, 124 (1998) 319.
1
19 J. Blazejowski and E. Kowalewska, Thermochim. Acta,
105 (1986) 257.
2
0 A. G. Souza, A. M. S. Melo, L. C. R. Santos,
J. G. P. Espinola, S. F. Oliveira and C. Airoldi,
Thermochim. Acta, 313 (1998) 175.
Acknowledgements
2
2
1 R. C. Reid and T. K. Sherwood, The Properties of Gases
nd
and Liquids, 2 Ed., McGraw-Hill, New York 1968.
The authors gratefully acknowledge the financial support of
the Brazilian financing agencies CNPq and CAPES.
2 J. R. Botelho, A. D. Gondim, I. M. G. Santos,
P. O. Dunstan, A. G. Souza, V. J. Fernandes Jr. and
A. S. Araújo, J. Therm. Anal. Cal., 75 (2004) 607.
3 L. C. R. Santos, J. Q. CaluÃte and A. G. Souza,
Thermochim. Acta, 292 (1997) 71.
2
2
2
4 S. W. Benson, Chem. Rev., 78 (1978) 23.
5 A. Kokalj, J. Mol. Graphics Modell., 17 (1999) 176.
312
J. Therm. Anal. Cal., 79, 2005