caa a22 4500 605512841 CHVBK 20210128100657.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2743-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2743-9 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 [Elektronische Daten] [Aijaz Chaudhry, R. Ahmed, Ahmad Irfan, A. Shaari, Ahmad Isa, Shabbir Muhammad, Abdullah Al-Sehemi] 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 (λh/λe), 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 4.69cm2V−1s−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. Graphical Abstract The hole and electron reorganization energies of naphtho[2,1-b:6,5-b']difuran derivatives Springer-Verlag Berlin Heidelberg, 2015 Alkyl auxiliary groups nationallicence Frontier molecular orbitals nationallicence Mobility nationallicence Molecular electrostatic potentials nationallicence Optoelectronic nationallicence Chaudhry Aijaz Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut Ahmed R. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut Irfan Ahmad Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut Shaari A. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut Isa Ahmad Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut Muhammad Shabbir Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut Al-Sehemi Abdullah Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-16 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2743-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2743-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chaudhry Aijaz Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut NATIONALLICENCE 700 1- Ahmed R. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut NATIONALLICENCE 700 1- Irfan Ahmad Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut NATIONALLICENCE 700 1- Shaari A. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut NATIONALLICENCE 700 1- Isa Ahmad Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310, Johor, Malaysia aut NATIONALLICENCE 700 1- Muhammad Shabbir Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut NATIONALLICENCE 700 1- Al-Sehemi Abdullah Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-16 1610-2940 21:8<1 2015 21 894