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

Year 2020, Volume: 10 Issue: 1, 150 - 161, 15.06.2020

Nihal Kuş Saliha Ilıcan

https://doi.org/10.31466/kfbd.695294

Abstract

Bu çalışmada, B3LYP / 6-311 ++ G (d, p) seviyesi ile Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak optimize edilmiş Feniltriklorosilan (PTS, C6H5SiCl3) molekülü, NBO 3.1 ile Doğal Bağ Orbital (NBO) teorisi ile Gaussian09 programında çalışıldı. PTS için sadece pi-pi* geçişlerinin olduğu belirlenmiştir. Bu geçişlere ait donör-akseptör etkileşimleri ve stabilizasyon enerjileri hesaplandı. En yüksek geçiş enerjisi pi(C1-C6)→pi*(C2-C3) geçişinin orbital etkileşiminde meydana geldi ve delokolize durumda olan bu orbital enerjisi yaklaşık 99.32 kJ mol-1 olarak hesaplandı. Yapılan NBO hesaplamalarının sonuçlarından, hibritleşmenin, elektronların p-orbitallerine yerleşerek meydana geldiği belirlendi. PTS için doğal yükler hesaplandı ve en güçlü polarizasyonun Si ve C3 atomları arasında olduğu tespit edildi. PTS halkası için Harmonik Osilatör Aromatiklik Ölçümü (HOMA) indeksi hesaplandı.

Keywords

Feniltriklorosilan, NBO, Stabilizasyon enerjisi, Orbital etkileşimi, Polarizasyon

Delocalized pi−pi* Orbital Interactions and Stabilization Energies of Phenyltrichlorosilane

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.

Keywords

Phenyltrichlorosilane, NBO, Stabilization energy, Orbital interaction, Polarization

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