DFT study of the electronic and charge transfer properties of perfluoroarene–thiophene oligomers
Joint Authors
Irfan, Ahmad
al-Suhaymi, Abd Allah G.
Source
Journal of Saudi Chemical Society
Issue
Vol. 18, Issue 5 (31 Dec. 2014), pp.574-580, 7 p.
Publisher
Publication Date
2014-12-31
Country of Publication
Saudi Arabia
No. of Pages
7
Main Subjects
Topics
Abstract EN
The ground state structures of 5,500-diperfluorophenyl-2,20 : 50,200 : 500,2000-quaterthiophene (1), 5,50-bis {1-[4-(thien-2 yl) perfluorophenyl]}-2,20-dithiophene (2), 4,40-bis [5-(2,20-dithiophenyl)]-perfluorobiphenyl (3), 5,500-diperfluorophenyl-2,20 : 50,200-tertthiophene (4), 5,50-diperfluorophenyl-2,20-dihiophene (5), and 5,5-diperfluorophenylthiophene (6) have been optimized at the B3LYP / 6-31G (d), B3LYP / 6-31G (d, p), PBE0 / 6-31G (d), and PBE0 / 6-31G (d, p) level of theories.
The B3LYP / 6-31 + G (d) and PBE0 / 6–31 + G (d) level of theories have been applied to investigate the absorption spectra.
The PBE0 functional is good to predict the C–S bond lengths while the C–F bond lengths are good envisaged with B3LYP functional.
The increment of thiophene rings between two perfluoroarene rings leads to red shift in absorption spectra.
The electron affinities are energetically destabilized while energetic stabilization of the radical-cation increases by decreasing the thiophene rings from four to one.
The perfluoroarene rings leads to enhance the electron injection.
American Psychological Association (APA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.. 2014. DFT study of the electronic and charge transfer properties of perfluoroarene–thiophene oligomers. Journal of Saudi Chemical Society،Vol. 18, no. 5, pp.574-580.
https://search.emarefa.net/detail/BIM-413914
Modern Language Association (MLA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.. DFT study of the electronic and charge transfer properties of perfluoroarene–thiophene oligomers. Journal of Saudi Chemical Society Vol. 18, no. 5 (2014), pp.574-580.
https://search.emarefa.net/detail/BIM-413914
American Medical Association (AMA)
Irfan, Ahmad& al-Suhaymi, Abd Allah G.. DFT study of the electronic and charge transfer properties of perfluoroarene–thiophene oligomers. Journal of Saudi Chemical Society. 2014. Vol. 18, no. 5, pp.574-580.
https://search.emarefa.net/detail/BIM-413914
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 579-580
Record ID
BIM-413914