Abstract
Structural parameters, standard entropies, and vibrational spectra of cyanides and isocyanides of trivalent AI, Ga, and In were obtained for the first time by ab initio and B3LYP density functional methods. The isocyanide form is found to be preferable for Al; for Ga and In, the cyanide form is more stable. The considerable discrepancy between the results obtained by the SCF and B3LYP methods shows that it is important to take electron correlation energy into account; however, a comparison between the DZP and LANL2DZP basis sets demonstrates that basis sets with the effective core potential are not adequate for describing molecular tricyanides of group IIIa elements. This situation is probably characteristic for molecular systems with a cyano group in the molecule.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Yu. N. Kukushkin, Chemistry of Coordination Compounds [in Russian], Vysshaya Shkola, Moscow (1985).
Gmelin Handbook of Inorganic Chemistry, Ga. Organogallium Compounds, Springer, Berlin (1987).
A. F. Wells, Structural Inorganic Chemistry, Oxford University Press, New York (1983).
G. Brauer, Handbook of Preparative Inorganic Chemistry, Academic Press, New York (1985).
B. Ma, Y. Yamaguchi, and H. F. Schaefer, Mol. Phys., 86, 1331 (1995).
D. V. Lanzisera and L. Andrews, J. Phys. Chem. A, 101, 9660–9665 (1997).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et. al., GAUSSIAN-94, Revision C. 3, Gaussian Inc., Pittsburgh PA (1995).
P. J. Hay and W. R. Wadt, J. Chem. Phys., 82, 270–283 (1985).
W. R. Wadt and P. J. Hay, ibid., 821985, 284–298.
P. J. Hay and W. R. Wadt, ibid., 821985, 299–310.
A. Schafer, H. Horn, and R. Ahlrichs, ibid., 97, 2571 (1992).
A. D. Becke, ibid., 98, 5648–5652 (1993).
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
K. Nakamoto, Infrared Spectra of Inorganic and Cooniination Compounds, Wiley, New York (1963).
A. Yu. Timoshkin, A. V. Suvorov, and H. F. Schaefer, Zh. Org. Khim., 68, 1138–1147 (1998).
R. A. King, J. M. Galbraith, and H. F. Schaefer III, J. Phys. Chem., 100, 6061–6068 (1996).
Author information
Authors and Affiliations
Additional information
Translated from Zhumal Struktumoi Khimii, Vol. 41, No. 1, pp. 42-48, January-February, 2000.
Rights and permissions
About this article
Cite this article
Timoshkin, A.Y., Schaefer, H.F. AB initio and Dft investigations of Al, Ga, and In tricyanides and triisocyanides. J Struct Chem 41, 35–40 (2000). https://doi.org/10.1007/BF02684725
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02684725