Quantum chemical study of group 14 elements pentacoordinated derivatives - metallatranesстатья
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Аннотация:The structures of a series of metallatranes, N(CH2CH2O)(3)M-X (I-IV), where M = Si, Ge, Sn and Pb, and X = H, F, Cl, Br, HO, CH3, (CH3)(2)N, (CH3)(3)N+ were studied using DFT calculations with full geometry optimization. The obtained results are in good agreement with gas electron diffraction data. The transannular bond M <- N length depends on the nature of M and axial X substituent and the strength of M <- N bond increases in Si < Ge < Sn order. The structures of tetracoordinated species, HC(CH2CH2O)(3)M-X and N(CH2CH2O)(3)C-X, were calculated for comparison. Possible mechanisms of transarmular bond formation in I-IV are also discussed. (c) 2005 Elsevier B.V. All rights reserved.