Abstract
Structural and thermodynamic characteristics of molecular and ionic complexes of aluminum trichloride with pyrazine (pyz) and 4,4′-bipyridyl (bipy) are calculated at the RI-BP86/def2-SVP level. It is found that for molecular 2AlCl3·3L and 4AlCl3·3L complexes an energy difference between isomers does not exceed 4 kJ/mol, and the rotation barrier of the AlCl3 moiety relative to the N-Al-N bond does not exceed 24 kJ/mol. A comparison of the stability of molecular and ionic complexes of aluminum in the gas phase shows that the maximum energy difference is ∼60 kJ/mol. For L = pyz the molecular complex is more stable whereas for L = bipy it is the ionic one.
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References
A. Y. Timoshkin and H. F. Schaefer, Chem. Rec., 2, No. 5, 319 (2002).
E. I. Davydova, T. N. Sevastianova, A. V. Suvorov, et al., Coord. Chem. Rev., 254, No. 17–18, 2031 (2010).
C. R. Samanamu, P. M. Lococo, and A. F. Richards, Inorg. Chim. Acta, 360, No. 14, 4037 (2007).
J. L. Atwood, F. R. Bennett, C. Jones, et al., J. Chem. Soc., Chem. Comm., No. 7, 541 (1992).
G. J. Palenik, Acta Crystallogr., 17, No. 12, 1573 (1964).
S. P. Petrosyants and A. B. Ilyukhin, Neorg. Khim., 55, No. 1, 30 (2010).
R. Restivo and G. J. Palenik, J. Chem. Soc., Dalton Trans., No. 3, 341 (1972).
A. Sofetis, C. P. Raptopoulou, A. Terzis, et al., Inorg. Chim. Acta, 359, No. 10, 3389 (2006).
R. Ahlrichs, M. Bär, M. Häser, et al., Chem. Phys. Lett., 162, No. 3, 165 (1989).
A. D Becke., Phys. Rev. A, 38, No. 6, 3098 (1988).
J. P. Perdew, Phys. Rev. B, 33, No. 12, 8822 (1986).
K. Eichkorn, O. Treutler, H. Öhm, et al., Chem. Phys. Lett., 242, No. 6, 652 (1995).
K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc., 97, Nos. 1–4, 119 (1997).
F. Weigend, Phys. Chem. Chem. Phys., 8, No. 9, 1057 (2006).
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., 7, No. 18, 3297 (2005).
A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys., 97, No. 4, 2571 (1992).
E. Z. Zasorin and N. G. Rambidi, J. Struct. Chem., 8, No. 3, 347–352 (1967).
P. Pullmann, K. Hensen, and J. W. Bats, Z. Naturforsch. B, 37, No. 10, 1312 (1982).
N. C. Means, C. M. Means, S. G. Bott, et al., Inorg. Chem., 26, No. 9, 1466 (1987).
N. R. Strel’nikova, V. K. Bel’skii, L. V. Ivakina, et al., Koordinats. Khim., 12, No. 8, 1101 (1987).
P. Shukla, J. C. Gordon, A. H. Cowley, et al., J. Organomet. Chem., 690, No. 5, 1366 (2005).
S. A. Cortes-Llamas, Z. Garcia-Hernandez, E. Rufino-Felipe, et al., Inorg. Chim. Acta, 363, No. 9, 3959 (2010).
N. C. Baenziger, Acta Crystallogr., 4, No. 3, 216 (1951).
NIST Chemistry WebBook, http://webbook.nist.gov/chemistry/
T. N. Sevast’yanova and A. V. Suvorov, Koordinats. Khim., 25, No. 10, 679 (1999).
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Original Russian Text © 2014 E. I. Davydova, A. Yu. Timoshkin, G. Frenking.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 1, pp. 20–28, January–February, 2014.
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Davydova, E.I., Timoshkin, A.Y. & Frenking, G. Structure and stability of molecular and ionic complexes of AlCl3 with pyrazine and 4,4′-bipyridyl. J Struct Chem 55, 15–22 (2014). https://doi.org/10.1134/S002247661401003X
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DOI: https://doi.org/10.1134/S002247661401003X