How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach

Chaudhry, Aijaz Rasool and Ahmed, R. and Irfan, Ahmad and Muhammad, Shabbir and Shaari, A. and Al-Sehemi, Abdullah G. (2014) How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach. Journal of Molecular Modeling, 20 (12). ISSN 1610-2940 (Submitted)

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Official URL: http://dx.doi.org/10.1007/s00894-014-2547-3

Abstract

We have investigated computationally the effects of π-conjugation extension on naphtha[2,1-b:6,5-b’] difuran (DPNDF); where we increase the number of fused NDF (central core) and furan rings in the parent molecule. The molecular structures of all analogues have been optimized at the ground (S0) and first excited (S1) states using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively. Then highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs), photophysical properties, adiabatic/vertical electron affinities (EAa)/(EAv), adiabatic/vertical ionization potentials (IPa)/(IPv), and hole/electron reorganization energies λh/λe have been investigated. The effect of NDF and furan rings on structural and electro-optical properties has also been studied. Our calculated reorganization energies of 1a, 1b, and 2c reveal them, materials with balanced hole/electron charge transport, whereas 2a and 2b are good hole-transport materials. By increasing the number of furan rings; the photostability was augmented in 2a, 2b, and 2c.

Item Type: Article
Subjects: Physics
Divisions: College of Sciences > Physics
Depositing User: Dr. AIJAZ RASOOL CHAUDHRY
Date Deposited: 23 Nov 2015 12:18
Last Modified: 23 Nov 2015 12:18
URI: http://eprints.kku.edu.sa/id/eprint/139

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