Nature of Coordination Bond in Silatranes and Its Formation Dynamics According to the Ab Initio Calculations

摘要

Quantum-chemical calculations of 1-hydrosilatrane molecule with complete optimization of its geometry and at various fixed Si-N distances (2.0 to 3.7 A) has been carried out at the MP2/6-3 lG(d) level. The silatranes coordination bond is formed of different atomic orbitals of Si and N atoms participating in a series of molecular orbitals. With the Si-N distance decreasing, contributions of the atomic orbitals in these molecular orbitals have been changed, number of the molecular orbitals has increased, and total energy of the molecule has decreased. At the coordination centers are getting closer, population of the nitrogen valence s and p_z orbitals have changed due to the corresponding bond angle change; the populations of Si and H orbitals are not significantly changed.