Delocalized pi−pi* Orbital Interactions and Stabilization Energies of Phenyltrichlorosilane
Öz
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.
Anahtar Kelimeler
Phenyltrichlorosilane,NBO,Stabilization energy,Orbital interaction,Polarization
Kaynakça
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