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Pregled bibliografske jedinice broj: 1144869

Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state


Mlakić, Milena; Mandić, Leo; Basarić, Nikola; Mihaljević, Branka; Pavošević, Fabijan; Škorić, Irena
Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state // Journal of photochemistry and photobiology. A, Chemistry, 422 (2022), 113567, 12 doi:10.1016/j.jphotochem.2021.113567 (međunarodna recenzija, članak, znanstveni)


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Naslov
Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state

Autori
Mlakić, Milena ; Mandić, Leo ; Basarić, Nikola ; Mihaljević, Branka ; Pavošević, Fabijan ; Škorić, Irena

Izvornik
Journal of photochemistry and photobiology. A, Chemistry (1010-6030) 422 (2022); 113567, 12

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
E-Z isomerization ; diarylethenes ; triazoles ; quantum-chemical calculations ; LFP ; heterostilbenes

Sažetak
Photochemical reactivity in the Z-E isomerization for two heterostilbene derivatives containing 1, 2, 3-triazole unit were investigated theoretically and experimentally by irradiation experiments, fluorescence and laser flash photolysis (LFP). The molecules were designed to probe the effect of the para-nitro group in 1 on the photochemical E-Z pathways, as well as to investigate the steric effect of the ortho-methyl group in 2. The quantum yield for the Z→E isomerization for both cis- isomers is 0.42, and for the E→Z is somewhat lower 0.16 and 0.12, respectively. Furthermore, fluorescence measurements for the ortho-methyl derivative indicated that the Z→E isomerization takes place in an adiabatic reaction on the potential energy surface of the S1 state. On the contrary, the para-nitro derivative undergoes the Z→E isomerization via a triplet excited state, which was detected by LFP. For both cis- and trans- isomers of the nitro derivative a transient was detected absorbing with a maximum at 520 nm, which was assigned to the triplet excited state of the trans-isomer. All experimental observations were corroborated by computations. The stationary points were computed at the PBE0/6-31++G** level of theory, whereas potential energy surfaces were obtained by linear interpolation and computations at the SF- TDDFT/PBE50/6-31++G** level of theory. The mechanistic investigation presented gives insight in the fundamental and simple Z→E isomerization and provides new findings which are important in the rational design of different photoreactive diarylethene derivatives used in different fields of science.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove:
Institut "Ruđer Bošković", Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com dx.doi.org

Citiraj ovu publikaciju:

Mlakić, Milena; Mandić, Leo; Basarić, Nikola; Mihaljević, Branka; Pavošević, Fabijan; Škorić, Irena
Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state // Journal of photochemistry and photobiology. A, Chemistry, 422 (2022), 113567, 12 doi:10.1016/j.jphotochem.2021.113567 (međunarodna recenzija, članak, znanstveni)
Mlakić, M., Mandić, L., Basarić, N., Mihaljević, B., Pavošević, F. & Škorić, I. (2022) Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state. Journal of photochemistry and photobiology. A, Chemistry, 422, 113567, 12 doi:10.1016/j.jphotochem.2021.113567.
@article{article, author = {Mlaki\'{c}, Milena and Mandi\'{c}, Leo and Basari\'{c}, Nikola and Mihaljevi\'{c}, Branka and Pavo\v{s}evi\'{c}, Fabijan and \v{S}kori\'{c}, Irena}, year = {2022}, pages = {12}, DOI = {10.1016/j.jphotochem.2021.113567}, chapter = {113567}, keywords = {E-Z isomerization, diarylethenes, triazoles, quantum-chemical calculations, LFP, heterostilbenes}, journal = {Journal of photochemistry and photobiology. A, Chemistry}, doi = {10.1016/j.jphotochem.2021.113567}, volume = {422}, issn = {1010-6030}, title = {Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state}, keyword = {E-Z isomerization, diarylethenes, triazoles, quantum-chemical calculations, LFP, heterostilbenes}, chapternumber = {113567} }
@article{article, author = {Mlaki\'{c}, Milena and Mandi\'{c}, Leo and Basari\'{c}, Nikola and Mihaljevi\'{c}, Branka and Pavo\v{s}evi\'{c}, Fabijan and \v{S}kori\'{c}, Irena}, year = {2022}, pages = {12}, DOI = {10.1016/j.jphotochem.2021.113567}, chapter = {113567}, keywords = {E-Z isomerization, diarylethenes, triazoles, quantum-chemical calculations, LFP, heterostilbenes}, journal = {Journal of photochemistry and photobiology. A, Chemistry}, doi = {10.1016/j.jphotochem.2021.113567}, volume = {422}, issn = {1010-6030}, title = {Substituents affect the mechanism of photochemical E-Z isomerization of diarylethene triazoles via adiabatic singlet excited state pathway or via triplet excited state}, keyword = {E-Z isomerization, diarylethenes, triazoles, quantum-chemical calculations, LFP, heterostilbenes}, chapternumber = {113567} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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