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Optical Materials 29 (2007) 1571–1578 /locate/optmat A theoretical investigation on the absorption and emission properties of isomeric benzofuran trimers Yuan-Yuan Li a, Ai-Min Ren a, Ji-Kang Feng a,b,*, Li Yang a, Chia-Chung Sun a a State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China b College of Chemistry, Jilin University, Changchun 130023, China Received 13 January 2006; received in revised form 27 February 2006; accepted 2 May 2006 Available online 11 May 2007 Abstract The influence of isomeric conformation and substituent on the luminescent properties of two series of linear benzofuran trimers are stud- ied. The structures, ionization potentials (IPs), electron affinities (EAs), and HOMO–LUMO gaps (DH–L) of the trimers are studied by the density functional theory with B3LYP functional. The calculation of the lowest excitation energies (Egs) and the maximal absorption wave- length kabs of trimers are performed employing time dependent density functional theory (TDDFT) and semi-empirical level ZINDO. 2006 Elsevier B.V. All rights reserved. 1. Introduction method for polymer calculation [25]. Therefore, here we study two series of linear benzofuran trimers with density In recent years, there are great interests in organic electro- functional theory: (i) 6-(6-(2-benzofuranyl)-2-benzof- luminescence [1]. Since the first