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- W2000512481 abstract "Abstract Recently, a family of conducting polyselenophenes was synthesized, and they were shown to have a number of interesting properties. Here we have studied oligoselenophenes, their cation radicals and dications up to the 50‐mer (50 Se), as well as polyselenophene at the B3LYP/6‐31G(d) level of theory, and compared them with the corresponding oligothiophenes. Although the calculations reveal many similarities between oligo‐ and polyselenophenes and their thiophene‐based counterparts, they also show the important differences between those two types of conjugated systems. Oligo‐ and polyselenophenes have a more quinoid character, lower band gap, and importantly, they are more difficult to twist. The theoretical results suggest that the HOMO–LUMO gap (band gap), bond‐length alternation (BLA), and charge distribution in oligo‐ and polyselenophenes are strongly dependent on inter‐ring twisting, yet twisting costs little energy. The inter‐ring distances in oligo‐ and polyselenophenes are shorter than the related distances in oligothiophenes, whereas the bond lengths within the selenophene rings are comparable to those of the corresponding oligothiophenes." @default.
- W2000512481 created "2016-06-24" @default.
- W2000512481 creator A5031519500 @default.
- W2000512481 creator A5040858517 @default.
- W2000512481 creator A5077013594 @default.
- W2000512481 date "2009-08-19" @default.
- W2000512481 modified "2023-09-27" @default.
- W2000512481 title "Oligo‐ and Polyselenophenes: A Theoretical Study" @default.
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- W2000512481 doi "https://doi.org/10.1002/chem.200900971" @default.
- W2000512481 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19658134" @default.
- W2000512481 hasPublicationYear "2009" @default.
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