The structures of 1-fluorosilatrane and the silatranyl cation were calculated by Hartree-Fock (HF), Mφller-Plesset second order (MP2), and various density functional theory (DFT) methods using many different basis sets, demonstrating that the SiN bonds in two species are quite different. The N→Si bond distance of 1fluorosilatrane from the hybrid DFT calculations (~2.32 Å) using the Perdew-Wang correlation functional agrees with the gas phase experimental value (2.324 Å), while other functionals yield larger distances. The MP2 bond distance (2.287 Å with 6-311G*) is shorter, and the HF one (2.544 Å with 6-311G*) larger than those of DFT calculations. The MP2 bond distance is in good agreement with experiment indicating that the electron correlations are crucial for the correct description of the N→Si interaction. The silatranyl cation is a stable local minimum on the potential energy surface in all methods employed suggesting that the cation could be a reaction intermediate. The SiN bond length for the cation is about 1.87 Å for all calculations tested implying that the SiN bond is mainly conventional. Bonding characteristics of the SiN bond in two species derived from the natural bond orbital analysis support the above argument based on calculated bond lengths.
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