Quantum chemical study of group 14 elements pentacoordinated derivatives-metallatranes

The structures of a series of metallatranes, N(CH2CH2O)3M-X (I-IV), where M=Si, Ge, Sn and Pb, and X=H, F, Cl, Br, HO, CH3, (CH3)2N, (CH3)3N+ 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