Details

Autor(en) / Beteiligte

• Karlov, Sergey S.
• Tyurin, Daniil A.
• Zabalov, Maxim V.
• Churakov, Andrei V.
• Zaitseva, Galina S.

Titel

Quantum chemical study of group 14 elements pentacoordinated derivatives—metallatranes

Ist Teil von

• Journal of molecular structure. Theochem, 2005-06, Vol.724 (1), p.31-37

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2005

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The structures of a series of metallatranes, N(CH 2CH 2O) 3M–X ( I– IV), where M=Si, Ge, Sn and Pb, and X=H, F, Cl, Br, HO, CH 3, (CH 3) 2N, (CH 3) 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<Ge<Sn order. The structures of tetracoordinated species, HC(CH 2CH 2O) 3M–X and N(CH 2CH 2O) 3C–X, were calculated for comparison. Possible mechanisms of transannular bond formation in I– IV are also discussed.