Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives

Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives

Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geometries, stabilities, electronic and thermodyn...

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Main Authors: Banjo Semire, Olusegun Ayobami Odunola
Format: Article
Language:English
Published: Universitas Gadjah Mada 2015-03-01
Series:Indonesian Journal of Chemistry
Subjects:
electronic properties
bridged dithiophene S-oxides
quantum chemical methods
Online Access:https://jurnal.ugm.ac.id/ijc/article/view/21229
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spelling doaj-faffae47d3a5485abf07f5c5a4853df92020-11-25T01:19:15ZengUniversitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782015-03-011519310010.22146/ijc.2122914327Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged DerivativesBanjo Semire0Olusegun Ayobami Odunola1Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo-StateDepartment of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo-StateQuantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geometries, stabilities, electronic and thermodynamic properties of the compounds were studied. The thermodynamic parameters calculated at PM3 were in good agreement with those calculated at B3LYP/6-31G(d) level. The band gap energies calculated at B3LYP/6-31G(d) level for the BTOs were lower than the un-substituted trithiophene but higher than 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene. The absorption λmax calculated using TD-DFT was shifted to longer wavelength by successive replacement of methylene hydrogens of BTO by chlorine and fluorine atoms.https://jurnal.ugm.ac.id/ijc/article/view/21229electronic propertiesbridged dithiophene S-oxidesquantum chemical methods
collection DOAJ
language English
format Article
sources DOAJ
author Banjo Semire
Olusegun Ayobami Odunola
spellingShingle Banjo Semire
Olusegun Ayobami Odunola
Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives
Indonesian Journal of Chemistry
electronic properties
bridged dithiophene S-oxides
quantum chemical methods
author_facet Banjo Semire
Olusegun Ayobami Odunola
author_sort Banjo Semire
title Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives
title_short Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives
title_full Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives
title_fullStr Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives
title_full_unstemmed Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl<sub>2</sub> and CF<sub>2</sub> Bridged Derivatives
title_sort theoretical study on structure and electronic properties of 4h-cyclopenta[2,1-b,3;4-b’]dithiopene s-oxide and its ccl<sub>2</sub> and cf<sub>2</sub> bridged derivatives
publisher Universitas Gadjah Mada
series Indonesian Journal of Chemistry
issn 1411-9420
2460-1578
publishDate 2015-03-01
description Quantum chemical calculations using semi-empirical, ab initio, density functional theory (DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide derivatives (i.e. bridged dithiophene S-oxides, BTOs). The geometries, stabilities, electronic and thermodynamic properties of the compounds were studied. The thermodynamic parameters calculated at PM3 were in good agreement with those calculated at B3LYP/6-31G(d) level. The band gap energies calculated at B3LYP/6-31G(d) level for the BTOs were lower than the un-substituted trithiophene but higher than 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene. The absorption λmax calculated using TD-DFT was shifted to longer wavelength by successive replacement of methylene hydrogens of BTO by chlorine and fluorine atoms.
topic electronic properties
bridged dithiophene S-oxides
quantum chemical methods
url https://jurnal.ugm.ac.id/ijc/article/view/21229
work_keys_str_mv AT banjosemire theoreticalstudyonstructureandelectronicpropertiesof4hcyclopenta21b34bdithiopenesoxideanditscclsub2subandcfsub2subbridgedderivatives
AT olusegunayobamiodunola theoreticalstudyonstructureandelectronicpropertiesof4hcyclopenta21b34bdithiopenesoxideanditscclsub2subandcfsub2subbridgedderivatives
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