Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles

Yin, S.Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing (författare)

QC 20100820
Aggregate formation in molecular solids usually quenches the luminescence, a piece of bad news for molecular electronic devices. However, siloles present extremely high luminescent efficiency in solid state as well as in aggregation, but have almost no luminescence in solution. By employing a first-principles calculation to study excited states and vibronic couplings, we find that it is the low-frequency twisting motions of side rings which enhance the nonradiative decay. These motions can be suppressed either by solid-state packing, by aggregation formation in polar solvents, or by increasing the solvent viscosity; thereby, the radiative decay becomes dominant, resulting in peculiar aggregate-induced emission phenomena in siloles.

NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
RESTRICTED INTRAMOLECULAR ROTATION; LIGHT-EMITTING-DIODES; THERMAL-STABILITY; INDUCED EMISSION; 2
3
4
5-TETRAPHENYLSILOLES; PHOTOLUMINESCENCE; POLYMERS; STATES
Theoretical chemistry
Teoretisk kemi

Peng, Q.Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing (författare)
Shuai, Z.Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing (författare)
Fang, W.Department of Chemistry, Beijing Normal University (författare)
Wang, YanhuaKTH,Teoretisk kemi(Swepub:kth)u17ltb81 (författare)
Luo, YiKTH,Teoretisk kemi(Swepub:kth)u126eitw (författare)
Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, BeijingDepartment of Chemistry, Beijing Normal University (creator_code:org_t)

Av författaren/redakt...: Yin, S.; Peng, Q.; Shuai, Z.; Fang, W.; Wang, Yanhua; Luo, Yi

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