Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues Nataliya N. Karaush,* a Sergey V. Bondarchuk, a Gleb V. Baryshnikov, a,c Valentina A. Minaeva, a Wen-Hua Sun b and Boris F. Minaev a,b a Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine; E-mail: karaush22@ukr.net, bfmin@rambler.ru b Key Laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Science, 100190 Beijing, China c Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden Electronic Supplementary Information List of Content Figure S1. The optimized structure and bond lengths for the S 0 state of the simplest boron nitride ribbon 2 calculated at the B3LYP/6-31G(d) level of theory p.2 Table S1. Total energy of the ground singlet state of the biphenylene- and boron nitride compounds p.3 Table S2. Selected vertical transitions for the 1D and 2D Bp-based compounds p.4 Table S3. Selected vertical transitions for the 1D and 2D BN-based compounds p.5 Optimized Cartesian coordinates of biphenylene-based nanoclusters and their boron nitride analogues (Tables S4–S41) p.6 1 Electronic Supplementary Material (ESI) for RSC Advances. This journal is © The Royal Society of Chemistry 2016