STRUCTURAL AND ELECTRONIC PROPERTIES OF BRIDGED BITHIOPHENE S-OXIDES (BTO) WITH S, S=O, O, SiH<sub>2</sub> and BH<sub>2</sub> BRIDGE: SEMI-EMPIRICAL AND AB INITIO STUDY
Abstract:
<p align="justify"> In this paper, we theoretically studied the geometries, stabilities, electronic and thermodynamic properties of bridged bithiophene S-oxide (BTO-X) derivates (with X = BH<sub>2</sub>, SiH<sub>2</sub>, S, S=O, and O) by using semi-empirical methods, ab-initio, and Density functional theory. The geometries and thermodynamic parameters calculated by PM3 were in good agreement with that of B3LYP/6-31G(d). The bandgap calculated by B3LYP/6-31G(d) ranged from 3.94eV (BTO-O)-3.16eV (BTO-BH2). The absorption λmax calculated suing B3LYP/6-31G(d) shifted to longer wavelength with X=BH<sub>2</sub>, SiH<sub>2</sub>, and S=O due to enhancement of π-conjugated system whereas, BTO-S and BTO-O shifted to shorter wavelengths as compared to dimmer thiophene S-oxide (2TO). </p>
<p align="justify"> In this paper, we theoretically studied the geometries, stabilities, electronic and thermodynamic properties of bridged bithiophene S-oxide (BTO-X) derivates (with X = BH<sub>2</sub>, SiH<sub>2</sub>, S, S=O, and O) by using semi-empirical methods, ab-initio, and Density functional theory. The geometries and thermodynamic parameters calculated by PM3 were in good agreement with that of B3LYP/6-31G(d). The bandgap calculated by B3LYP/6-31G(d) ranged from 3.94eV (BTO-O)-3.16eV (BTO-BH2). The absorption λmax calculated suing B3LYP/6-31G(d) shifted to longer wavelength with X=BH<sub>2</sub>, SiH<sub>2</sub>, and S=O due to enhancement of π-conjugated system whereas, BTO-S and BTO-O shifted to shorter wavelengths as compared to dimmer thiophene S-oxide (2TO). </p>
DOI: 10.48141/SBJCHEM.v18.n18.2010.6_2010.pdf
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