Abstract
A quantum chemical study of spatial and electronic structures of molecules in the frame complexes, bis[3,3′(RR′)-ketiminepropyl]methylamine nickel dichlorides, where R = H, CH3, and R′ = H, CH3, has been performed by DFT(B3LYP/LANL2DZ) method. The molecules of these complexes were found to be in a triplet state. Energy stability of the endo form of the complex molecules was shown. In the molecule of bis[3,3′-aldiminopropyl]methylamine nickel dichloride (R = R′ = H), a considerable strengthening of the bond Ni-N(amine) takes place when passing from the diamagnetic into paramagnetic state, and all bonds Ni-N become equivalent with respect to interatomic distance values. The topology analysis of the electron density for the complexes with R = R′ =H and R = R′ = CH3 was carried out. It is stated that all Ni-N bonds are covalent in the molecules of paramagnetic complexes.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 1, pp. 22–26, January–February, 2006.
Original Russian Text Copyright © 2006 by E. G. Gordeev, S. P. Knyazev, M. V. Pecherskii, A. S. Frenkel, E. A. Chernyshev, and P. A. Storozhenko
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Gordeev, E.G., Knyazev, S.P., Pecherskii, M.V. et al. Quantum chemical study of nickel(II) complexes with cyclic diimine ligands on the base of bis[3,3′-iminopropyl]methylamine. J Struct Chem 47, 15–20 (2006). https://doi.org/10.1007/s10947-006-0260-5
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DOI: https://doi.org/10.1007/s10947-006-0260-5