Delocalized pi−pi* Orbital Interactions and Stabilization Energies of Phenyltrichlorosilane
作者： Nihal KUŞ , Saliha ILICAN
DOI: 10.31466/KFBD.695294
关键词: Ring (chemistry) 、 Physics 、 Harmonic oscillator 、 Density functional theory 、 Molecular physics 、 Polarization (electrochemistry) 、 Natural bond orbital 、 Aromaticity 、 Delocalized electron 、 Electron
摘要: In this study, the optimized Phenyltrichlorosilane (PTS, C6H5SiCl3) using Density Functional Theory (DFT) with B3LYP/6-311++G(d,p) level was studied natural bond orbital (NBO) theory NBO 3.1, as integrated in Gaussian09 program. It determined that there are only pi-pi* transitions for PTS. Donor-acceptor interactions and stabilization energies these were calculated. The highest transition energy occurred interaction of pi(C1-C6)→pi*(C2-C3) calculated ca. 99.32 kJ mol-1, which is a delocolized state. From calculation results, it hybridization by settling p-orbitals electrons. Natural charges PTS strongest polarization between Si C3 atoms. Harmonic Oscillator Measure Aromaticity (HOMA) index ring.
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