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- W2319476503 endingPage "10184" @default.
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- W2319476503 abstract "We performed a theoretical investigation on a series of π-conjugated organic molecules containing naphtho[2,3-b]thiophene and their derivatives using density functional theory calculations. All molecules considered exhibit planar structures and aromaticity. Energy levels of frontier orbitals and reduction and oxidation potentials of these compounds predicted by our solvation model reveal good agreement with available experimental values. The UV absorption spectra point out a clear trend that maximum peaks corresponding HOMO–LUMO transitions are red-shifted: (i) from compounds containing O to those containing Se, (ii) from dimers 1a–3a and 1b–3b to trimers 4a–6a and 4b–6b, and (iii) from parent compounds 1a–6a to perfluorinated derivatives 1b–6b. Parent compounds 1a–6a can be considered as p-type semiconducting materials with low reorganization energies, high transfer integrals, and hole mobility. Perfluorinated compounds 1b–6b are suggested to be very good candidates for ambipolar semiconducting materials..." @default.
- W2319476503 created "2016-06-24" @default.
- W2319476503 creator A5002951014 @default.
- W2319476503 creator A5003396849 @default.
- W2319476503 creator A5010878505 @default.
- W2319476503 creator A5060946267 @default.
- W2319476503 date "2013-05-06" @default.
- W2319476503 modified "2023-10-18" @default.
- W2319476503 title "π-Conjugated Molecules Containing Naphtho[2,3-<i>b</i>]thiophene and Their Derivatives: Theoretical Design for Organic Semiconductors" @default.
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- W2319476503 doi "https://doi.org/10.1021/jp401191a" @default.
- W2319476503 hasPublicationYear "2013" @default.
- W2319476503 type Work @default.