Feniltriklorosilanın Delokalize Olmuş pi−pi* Orbital Etkileşimleri ve Stabilizasyon Enerjileri

Nihal Kuş,Saliha Ilican

doi:10.31466/kfbd.695294

Abstract

In this study, the optimized Phenyltrichlorosilane (PTS, C6H5SiCl3) using Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) level was studied using natural bond orbital (NBO) theory with NBO 3.1, as integrated in Gaussian09 program. It was determined that there are only pi-pi* transitions for PTS. Donor-acceptor interactions and stabilization energies for these transitions were calculated. The highest transition energy occurred in the orbital interaction of the pi(C1-C6)→pi*(C2-C3) transition and was calculated ca. 99.32 kJ mol-1, which is in a delocolized state. From the NBO calculation results, it was determined that hybridization occurred by settling in p-orbitals of electrons. Natural charges for PTS were calculated and it was determined that the strongest polarization was between Si and C3 atoms. Harmonic Oscillator Measure of Aromaticity (HOMA) index was calculated for the PTS ring.

Highlights

Silane (SiH4) is an inorganic compound with group 14 hydride compound, which has an important application as a precursor of elemental silicon, especially in semiconductor production and industry (Filtvedt et al, 2012; Liu et al, 2015; Zhang et al, 2018)
Where Fij2 is the Fock matrix element between the i and j natural bond orbital (NBO) orbitals, qi is the occupancy of the donor orbital, εj and εi are the energies of the acceptor and donor NBOs
Total stabilization energy of donor and acceptor pairs was calculated as 506.57 kJ mol-1

Summary

Introduction

Silane (SiH4) is an inorganic compound with group 14 hydride compound, which has an important application as a precursor of elemental silicon, especially in semiconductor production and industry (Filtvedt et al, 2012; Liu et al, 2015; Zhang et al, 2018). Trichlorosilane, a chlorinated complex of silane (TS; HSiCl3) is the most important precursor for the synthesis of many organosilicon derivatives. It takes a considerable part in the process of manufacturing extreme pure silicon in the semiconductor industry (Vorotyntsev et al, 2001; Fishman, 2008; Fester et al, 2010). Phenyltrichlorosilane (PTS; C6H5SiCl3), analyzed in present study, used to make silicones for water repellents, heat resistant paints, insulating resins. It uses in industries for production of metals, in cosmetics, chemical manufacturing, etc. Orbital interactions and strong stabilization energies of the optimized PTS molecule were calculated and analyzed with the NBO method. The polarized states of the molecule were determined from their calculated natural charges

Theoretical Calculations

Findings and Discussion

Conclusions