Theoretical study on structure and electronic properties of 4h-cyclopenta [2,1-b,3;4-b’]dithiopene s-oxide and its Ccl2 and Cf2 bridged derivatives
Joint Authors
Semire, Banjo
Odunola, Olusegun Ayobami
Source
Issue
Vol. 16, Issue 1 (30 Jun. 2015), pp.45-55, 11 p.
Publisher
National Council for Scientific Research
Publication Date
2015-06-30
Country of Publication
Lebanon
No. of Pages
11
Main Subjects
Natural & Life Sciences (Multidisciplinary)
Abstract EN
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 (Bouzzine, 2005).
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.-
American Psychological Association (APA)
Semire, Banjo& Odunola, Olusegun Ayobami. 2015. Theoretical study on structure and electronic properties of 4h-cyclopenta [2,1-b,3;4-b’]dithiopene s-oxide and its Ccl2 and Cf2 bridged derivatives. Lebanese Science Journal،Vol. 16, no. 1, pp.45-55.
https://search.emarefa.net/detail/BIM-761662
Modern Language Association (MLA)
Semire, Banjo& Odunola, Olusegun Ayobami. Theoretical study on structure and electronic properties of 4h-cyclopenta [2,1-b,3;4-b’]dithiopene s-oxide and its Ccl2 and Cf2 bridged derivatives. Lebanese Science Journal Vol. 16, no. 1 (2015), pp.45-55.
https://search.emarefa.net/detail/BIM-761662
American Medical Association (AMA)
Semire, Banjo& Odunola, Olusegun Ayobami. Theoretical study on structure and electronic properties of 4h-cyclopenta [2,1-b,3;4-b’]dithiopene s-oxide and its Ccl2 and Cf2 bridged derivatives. Lebanese Science Journal. 2015. Vol. 16, no. 1, pp.45-55.
https://search.emarefa.net/detail/BIM-761662
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 53-55
Record ID
BIM-761662