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

被引：0
作者：
Aijaz Rasool Chaudhry
R. Ahmed
Ahmad Irfan
Shabbir Muhammad
A. Shaari
Abdullah G. Al-Sehemi
机构：
[1] Universiti Teknologi Malaysia,Department of Physics, Faculty of Science
[2] King Khalid University,Department of Physics, Faculty of Science
[3] King Khalid University,Department of Chemistry, Faculty of Science
[4] King Khalid University,Unit of Science and Technology, Faculty of Science
[5] King Khalid University,Center of Excellence for Advanced Materials Research
来源：
Journal of Molecular Modeling | 2014年 / 20卷
关键词：
Electro-optical properties; Hetero-cyclic conjugation; Organic semiconductor materials; Electronic materials;
D O I：
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学科分类号：
摘要：
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.
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