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Thomas, A.,Chitumalla, R.K.,Puyad, A.L.,Mohan, K.V.,Jang, J. Elsevier Scientific Pub. Co 2016 Computational & theoretical chemistry Vol.1089 No.-
<P>The paper computationally investigates and compares the internal reorganization energies associated with the intermolecular transport of a hole and electron in a series of positional isomers of fused planar acenodithiophenes (S(n)a-c) with those of linear acenes (LA(n)). In particular, it is observed that, amongst the positional isomers, the para isomers (S(n)c) have got ultra-small reorganization energies than the other two positional isomers. The non-bonding character of frontier molecular orbitals (FMO) of these para isomers is the main reason for the existence of this phenomenon. Secondly, the nonbonding character in the FMO of these molecules is mediated by their open shell singlet biradical nature in ground state, as revealed by the Spin-flip time dependent density functional theory analysis. These aforementioned findings and characteristics of S(n)c series of molecules, strongly recommend that these molecules if synthesized will show high charge carrier mobility. Also we have revealed that biradicaloid nature of a molecule is new interesting design factor to achieve low reorganization energies. (C) 2016 Elsevier B.V. All rights reserved.</P>