IR Spectroscopic Study of Triiodosilane (SiHI₃) by Using Semi-empirical Quantum Program

Abstract

In this research, the more important spectral properties of vibration HSiI3 molecule have been studied and calculated by using the semi-empirical theoretical program (HyperChem) method (MNDO-PM3) (Use the RHF wave function for close - shell systems, the spins are paired). The calculated vibration modes for Triiodosilane (SiHI3) were nine modes in the region (63-1815) cm−1, which is located in the far and middle infrared region. Total energy, dipole moment, energy gap, Core-core repulsion, Ionization potential and electron affinity (E.A.) have been calculated. Other properties are also plotted in two and three dimensions, such as electrostatic potential and charge density. In addition, the values of the occupied and unoccupied molecular orbitals were calculated.

Electrophilic-nucleophilic properties as a factor in the formation of antifriction and hydrophobic properties of surface-modified metals with ammonium and organosilicon compounds

“…A. Abramzon, an increase in the adhesion of a surfactant film to a solid surface is the key to its successful hydrophobization and antifriction effect [24]. The possibility of donoracceptor interactions metal -QACs, metal -silicon hydrides has been repeatedly proven by IR and XPS spectroscopy [1,25,26].…”