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Theoretical insight...
Theoretical insight into the enhanced hindrance, thermal stability and optical properties of diarylethene with a benzobis(thiadiazole) bridge and benzothiophene rings
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- Li, Xin (författare)
- KTH,Teoretisk kemi och biologi
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- Li, Wenlong (författare)
- E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China.;E China Univ Sci & Technol, Inst Fine Chem, Shanghai Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China.
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi och biologi
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- Tian, He (författare)
- E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China.;E China Univ Sci & Technol, Inst Fine Chem, Shanghai Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China.
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- Zhu, Weihong (författare)
- E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China.;E China Univ Sci & Technol, Inst Fine Chem, Shanghai Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China.
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(creator_code:org_t)
- ELSEVIER SCI LTD, 2016
- 2016
- Engelska.
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Ingår i: Dyes and pigments. - : ELSEVIER SCI LTD. - 0143-7208 .- 1873-3743. ; 125, s. 348-355
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- To rationalize the effects of intramolecular steric hindrance on the performance of diarylethene photoswitches, we here present a density functional theory study on the thermal bistability and optical properties of a photochromic diarylethene BBTE consisting of a benzobis(thiadiazole) bridge and benzothiophene rings, in which prominent steric hindrance exists owing to the extended structures of is-conjugated groups. Our calculations not only provide rational explanations for the isolation of enantiopure anti-parallel conformers of the open-ring isomer, but also elucidate the detailed pathway of a two-step ground-state ring-opening process, where the thermal stability of the closed-ring isomer is guaranteed by an overall free energy barrier of around 113 kJ mol(-1) (27 kcal mol(-1)). In addition, the tunable intramolecular charge transfer of the donor acceptor structure formed by the benzobis(thiadiazole) bridge and the bulky benzothiophene rings is also addressed within time-dependent density functional theory. Charge transfer excitations in the open- and the closed-ring isomers are characterized as long-range and medium-range, respectively. We show that the diarylethene derivative under investigation can serve as a promising platform for future development of optoelectronic materials.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Photochromism
- Steric hindrance
- Thermal stability
- Optical properties
- Diarylethenes
- Density functional theory
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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