Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide

Kochman, Marian; Gryber, Tomasz Gryber; Durbeej, Bo; Kubas, Adam

doi:10.1039/d2cp02143a

Cited by 6 publications

(2 citation statements)

References 66 publications

(143 reference statements)

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“…The set of sub-mechanisms worked out from Scheme 1 includes, but is not limited to, those of the primary photoprocess with a transparent photoproduct (as for photochromic diarylethenes under visible light ( Crano and Guglielmetti, 2003 ; Nakatani et al, 2016 ; Maafi and Alqarni, 2022 ; Pianowski, 2022 )), the primary photoprocess with an absorbing photoproduct (as for nifedipine, nisoldipine, and dacarbazine drugs ( Tonnesen, 2004 ; Maafi and Maafi, 2013 ; Maafi and Lee, 2015a )), the photoreversible reaction (as for stilbenoids ( Crano and Guglielmetti, 2003 ; Maafi and Al-Qarni, 2019 ), anti-cancer drugs ( Tonnesen, 2004 ; Maafi and Lee, 2015b ), and dimethylhydropropenes ( Ziani et al, 2021 )), the consecutive double photoreversible system (as for fulgides in solution or in the solid state ( Crano and Guglielmetti, 2003 ; Weerasekara et al, 2017 ; Kochman et al, 2022 ; Pianowski, 2022 ) and benzopyrans ( Frigoli et al, 2020 )), the multi-consecutive photoreaction (as for riboflavin ( Maafi and Maafi, 2016 )), and other more complex systems ( Nakatani et al, 2016 ; Scaiano, 2020 ; Malato et al, 2021 ; Pianowski, 2022 ). The mechanisms and molecular systems reviewed previously have been extensively investigated, but their photokinetic studies tended to be either performed by using the equations of thermal kinetics (e.g., first-order exponential models), using various proposed (non-analytical) equations, or employing numerical integration.…”

Section: Resultsmentioning

confidence: 99%

On photokinetics under monochromatic light

Maafi

2023

Front. Chem.

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The properties of photokinetics under monochromatic light have not yet been fully described in the literature. In addition, for the last 120 years or so, explicit, handy model equations that can map out the kinetic behaviour of photoreactions have been lacking. These gaps in the knowledge are addressed in the present paper. Several general features of such photokinetics were investigated, including the effects of initial reactant concentration, the presence of spectator molecules, and radiation intensity. A unique equation, standing for a pseudo-integrated rate law, capable of outlining the kinetic behaviour of any photoreaction is proposed. In addition, a method that solves for quantum yields and absorption coefficients of all species of a given photoreaction is detailed. A metric (the initial velocity) has been adopted, and its reliability for the quantification of several effects was proven by theoretical derivation, Runge–Kutta numerical integration calculations and through the model equation proposed. Overall, this study shows that, under monochromatic light, photoreaction kinetics is well described by Φ-order kinetics, which is embodied by a unifying model equation. This paper is aimed at contributing to rationalising photokinetics via reliable, easy-to-use mathematical tools.

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Section: Resultsmentioning

confidence: 99%

On photokinetics under monochromatic light

Maafi

2023

Front. Chem.

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“…To this end, we use a computational approach (see Supporting Information (SI), Section 1), which is fitting both because experimental efforts are yet to reveal these requirements, and because of the many insights that quantum-chemical modeling has provided for the design of efficient light-driven molecular motors and related molecular devices. [39][40][41][42][43][44][45][46][47][48] The model photogear that we have designed is shown in Figure 2. Henceforth, the moiety that undergoes a photoinduced double-bond rotation is denoted as "rotor", the single-bond rotating fragment as "propeller", and the linking fragment as "stator".…”

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Through-Space Transmission of Unidirectional Rotary Motion in a Molecular Photogear

Arpa

Stafström

Durbeej

2023

Preprint

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The construction of molecular photogears that can achieve through-space transmission of the unidirectional double-bond rotary motion of light-driven molecular motors onto a single-bond axis is a formidable challenge in the field of artificial molecular machines. Here, we present a new design of such photogears that is based on the possibility to use stereogenic substituents to control both the relative stabilities of the two helical forms of the photogear and the double-bond photoisomerization that connects them. The potential of the design is verified by quantum-chemical modeling through which photogearing is found to be a favorable process compared to free-standing single-bond rotation (“slippage”). Overall, our study unveils a surprisingly simple approach to realizing unidirectional photogearing.

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A Proof‐of‐Principle Design for Through‐Space Transmission of Unidirectional Rotary Motion by Molecular Photogears**

Arpa,

Stafström,

Durbeej

2023

Chemistry A European J

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The construction of molecular photogears that can achieve through‐space transmission of the unidirectional double‐bond rotary motion of light‐driven molecular motors onto a remote single‐bond axis is a formidable challenge in the field of artificial molecular machines. Here, we present a proof‐of‐principle design of such photogears that is based on the possibility to use stereogenic substituents to control both the relative stabilities of two helical forms of the photogear and the double‐bond photoisomerization reaction that connects them. The potential of the design is verified by quantum‐chemical modeling through which photogearing is found to be a favorable process compared to free‐standing single‐bond rotation (“slippage”). Overall, our study unveils a surprisingly simple approach to realizing unidirectional photogearing.

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Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide

Abstract: The complex photochemistry of a model furylfulgide is resolved with a combination of nonadiabatic molecular simulations and pattern recognition analysis of molecular geometry.

Cited by 6 publications

References 66 publications

On photokinetics under monochromatic light

On photokinetics under monochromatic light

Through-Space Transmission of Unidirectional Rotary Motion in a Molecular Photogear

A Proof‐of‐Principle Design for Through‐Space Transmission of Unidirectional Rotary Motion by Molecular Photogears**

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