Molecular structure of NiO2N2C16H14 from gas-phase electron diffraction and quantum chemical data |
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| Authors: | G. V. Girichev N. I. Giricheva N. P. Kuzmina Yu. S. Levina A. Yu. Rogachev |
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| Affiliation: | (1) Ivanovo State Chemical Engineering University, Ivanovo;(2) Ivanovo State University, Ivanovo;(3) M. V. Lomonosov Moscow State University, Chemical Faculty, Moscow |
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| Abstract: | Gas-phase electron diffractometry was used to study the molecular structure of N,N′-ethylenebis(salicylaldiminato)nickel(II), NiO2N2C16H14, [hereinafter Ni(salen)] at 583(5) K. The molecule has C 2 symmetry with a practically planar structure of the NiN2O2 coordination unit and with internuclear distances r α (Ni-O) = 1.882(21) Å and r α (Ni-N) = 1.889(22) Å. The results of B3LYP/CEP-31G molecular structure calculations are in good agreement with experimental data, whereas the RHF/CEP-31G method significantly overestimates the Ni-N internuclear distance and gives worse results for other structural parameters. According to 3LYP/CEP-31G calculations, the 1 A low-spin state is 28 kJ/mole lower in energy than the 3 B high-spin state. |
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| Keywords: | Ni(salen) NiO2N2C16H14 molecular structure geometrical parameters gas-phase electron diffraction quantum chemistry |
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