Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory
Joint Authors
Ijaz, Rasul Shawdari
al-Asiri, Muhammad Sultan
Muhammad, Shubayr
Abu al-Kalam
Irfan, Ahmad
al-Suhaymi, Abd Allah G.
Source
Journal of Saudi Chemical Society
Issue
Vol. 20, Issue 3 (31 May. 2016), pp.336-342, 7 p.
Publisher
Publication Date
2016-05-31
Country of Publication
Saudi Arabia
No. of Pages
7
Main Subjects
Topics
Abstract EN
We designed novel derivatives of 4, 6-di(thiophen-2-yl)pyrimidine (DTP).
Two benchmark strategies including mesomerically deactivating group, as well as the extension of p-conjugation bridge (acene-fusion) have been employed to enhance the electrical and charge transport properties.
The density functional theory (DFT) and time dependent DFT methods have been used to get optimized geometries in ground and first excited state, respectively.
The structural values of reorganization energy and transfer integral elucidate that DTP is a potential hole transport material.
Based on our present investigation, it is expected that the naphtho and anthra derivatives of DTP are better hole transporters than those of some well-known charge transporter materials like naphthalene, anthracene, tetracene and pentacene.
properties (geometric parameters), electronic properties (frontier molecular orbitals; highest occupied and lowest unoccupied molecular orbitals), photophysical properties (absorption, fluorescence and phosphorescence), and important charge transport properties are discussed to establish a molecular level structure–property relationship among these derivatives.
Our calculated electronic spectra i.e., absorption, fluorescence and phosphorescence have been found in good semi-quantitative agreement with available experimental data.
All the newly designed derivatives displayed significantly improved electron injection ability than those of the parent molecule.
The
American Psychological Association (APA)
Irfan, Ahmad& Ijaz, Rasul Shawdari& al-Suhaymi, Abd Allah G.& al-Asiri, Muhammad Sultan& Muhammad, Shubayr& Abu al-Kalam. 2016. Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory. Journal of Saudi Chemical Society،Vol. 20, no. 3, pp.336-342.
https://search.emarefa.net/detail/BIM-683879
Modern Language Association (MLA)
al-Suhaymi, Abd Allah G.…[et al.]. Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory. Journal of Saudi Chemical Society Vol. 20, no. 3 (May. 2016), pp.336-342.
https://search.emarefa.net/detail/BIM-683879
American Medical Association (AMA)
Irfan, Ahmad& Ijaz, Rasul Shawdari& al-Suhaymi, Abd Allah G.& al-Asiri, Muhammad Sultan& Muhammad, Shubayr& Abu al-Kalam. Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory. Journal of Saudi Chemical Society. 2016. Vol. 20, no. 3, pp.336-342.
https://search.emarefa.net/detail/BIM-683879
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 341-342
Record ID
BIM-683879