Abstract
The theoretical calculation of the charge mobility of 2,5-bis(trialkylsilylethynyl)-1,1,3,4-tetraphenylsiloles is presented. B3LYP/6-31* calculations demonstrated that these silole molecules possessed large coupling matrix elements and reorganization energies for electron and hole transfers and high electron mobilities. The bulkiness of the trialkyl substituents influenced the charge mobility of the silole molecules, with the smaller trimethyl group imparting higher charge mobility than triethyl and triisopropyl substituents.
Highlights
Siloles are silicon-containing fivemembered cyclic diens and have attracted extensive attention due to their unique electronic properties and potential high-technological applications. They are considered as novel *- * conjugated materials, in which the * orbital of the silicon-carbon bond effectively interacts with the * orbital of the butadiene fragment, leading to a low-lying lowest unoccupied molecular orbital (LUMO) energy level [1, 2]
We carried out theoretical calculations of 1–3 in order to evaluate the substituent effect on their electronic structures
The highest occupied molecular orbital (HOMO) and LUMO energy levels of 1 were calculated to be 5.28 and 2.15 eV, respectively, while those of 2 and 3 with larger substituents at the 2,5-positions were located at slightly lower levels of 5.31 and 2.18 eV
Summary
Siloles (silacyclopentadienes) are silicon-containing fivemembered cyclic diens and have attracted extensive attention due to their unique electronic properties and potential high-technological applications. They are considered as novel *- * conjugated materials, in which the * orbital of the silicon-carbon bond effectively interacts with the * orbital of the butadiene fragment, leading to a low-lying lowest unoccupied molecular orbital (LUMO) energy level [1, 2]. Great efforts have been made to functionalize siloles and utilize them as electron transport materials [4], light emitters [5,6,7], building blocks for conducting polymers [8], biosensors [9,10,11], solar cells [12], etc. ZHAO ZuJin, et al Sci China Chem November (2010) Vol. No.11 carrying substituents of different bulkiness at the 2,5- positions
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