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Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b: 6,5-b ']difuran derivatives: simple yet effective strategy

Chaudhry, Aijaz Rasool and Ahmed, R. and Irfan, Ahmad and Shaari, A. and Isa, A. R. and Muhammad, S. and Al-Sehemi, A G. (2015) Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b: 6,5-b ']difuran derivatives: simple yet effective strategy. Journal Of Molecular Modeling, 21 (8). p. 199. ISSN http://dx.doi.org/10.1007/s00894-015-2743-9

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Abstract

The present study spotlights the designing of new derivatives of 2,7-bis (4-octylphenyl) naphtho [2,1-b:6,5-b'] difuran (C8-DPNDF) by substituting the alkyl groups (methyl, ethyl, propyl, butyl, pentyl, hexyl, and heptyl groups) at para position. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods are employed to optimize the molecular structures in ground and first excited states, respectively. Several electro-optical properties including hole/electron reorganization energies (?h/?e), electron affinities (EAs), ionization potentials (IPs), molecular electrostatic potentials (MEP), and frontier molecular orbitals (FMOs) have been evaluated. Furthermore their transfer integrals and intrinsic mobilities values have also been calculated. From this study, it is found that hole mobility of octyl containing derivative is raised to 4.69 cm2 V-1 s-1. Moreover with attaching octyl group, hole transfer integral values have also been enhanced in newly designed derivatives. The balanced hole and electron reorganization energies, and improved transfer integrals lead to enhanced mobility in derivatives with octyl group, highlighting them as an efficient hole transfer material. Unlike the other electro-optical properties, the intrinsic hole mobility has increased because of transfer integral values of octyl containing derivative C8-DPNDF due to the dense and close crystal packing of C8-DPNDF. However, photostability of furan-based materials has not changed by increasing length of extended alkyl chain. Thus our present investigation highlights the importance of alkyl auxiliary groups that are often neglected/replaced with simple methyl group to save computation costs.

Item Type:Article
Uncontrolled Keywords:alkyl auxiliary groups, frontier molecular orbitals, mobility, molecular electrostatic potentials, optoelectronic
Subjects:A General Works
ID Code:58365
Deposited By: Haliza Zainal
Deposited On:04 Dec 2016 12:07
Last Modified:15 Sep 2017 20:25

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