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Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy.

ABSTRACT: Molecular switches which can be triggered by light to interconvert between two or more well-defined conformation differing in their chemical or physical properties are fundamental for the development of materials with on-demand functionalities. Recently, a novel molecular switch based on a the azodicarboxamide core has been reported. It exhibits a volume-conserving conformational change upon excitation, making it a promising candidate for embedding in confined environments. In order to rationally implement and efficiently utilize the azodicarboxamide molecular switch, detailed insight into the coordinates governing the excited-state dynamics is needed. Here, we report a detailed comparative picture of the molecular motion at the atomic level in the presence and absence of explicit solvent. Our hybrid quantum mechanics/molecular mechanics (QM/MM) excited state simulations reveal that, although the energy landscape is slightly modulated by the solvation, the light-induced motion is dominated by a bending-assisted pedalo-type motion independent of the solvation. To support the predicted mechanism, we simulate time-resolved IR spectroscopy from first principles, thereby resolving fingerprints of the light-induced switching process. Our calculated time-resolved data are in good agreement with previously reported measured spectra.

SUBMITTER: Taddei M

PROVIDER: S-EPMC9863296 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy.

Taddei Mario M Garavelli Marco M Amirjalayer Saeed S Conti Irene I Nenov Artur A

Molecules (Basel, Switzerland) 20230113 2

Molecular switches which can be triggered by light to interconvert between two or more well-defined conformation differing in their chemical or physical properties are fundamental for the development of materials with on-demand functionalities. Recently, a novel molecular switch based on a the azodicarboxamide core has been reported. It exhibits a volume-conserving conformational change upon excitation, making it a promising candidate for embedding in confined environments. In order to rationall ...[more]

PMID: 36677872

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Project description:BackgroundThe Regulatory Mode Questionnaire (RMQ) is the most used and internationally well-known instrument for the measurement of individual differences in the two self-regulatory modes: locomotion (i.e., the aspect of self-regulation that is concerned with movement from state to state) and assessment (i.e., the comparative aspect of self-regulation). The aim of the present study was to verify the independence of the two regulatory modes, as postulated by the Regulatory Mode Theory (Kruglanski et al., 2000), and the psychometric properties of the RMQ in the Swedish context. Furthermore, we investigated the relationship between regulatory modes (locomotion and assessment) and affective well-being (i.e., positive affect and negative affect).MethodA total of 655 university and high school students in the West of Sweden (males = 408 females = 242, and five participants who didn't report their gender; agemean = 21.93 ± 6.51) responded to the RMQ and the Positive Affect Negative Affect Schedule. We conducted two confirmatory factor analyses using structural equation modeling (SEM). A third SEM was conducted to test the relationship between locomotion and assessment to positive affect and negative affect.ResultsThe first analyses confirmed the unidimensional factor structure of locomotion and assessment and both scales showed good reliability. The assessment scale, however, was modified by dropping item 10 ("I don't spend much time thinking about ways others could improve themselves".) because it showed low loading (.07, p = .115). Furthermore, the effect of locomotion on positive affect was stronger than the effect of assessment on positive affect (Z = -15.16, p < .001), while the effect of assessment on negative affect was stronger than the effect of locomotion on negative affect (Z = 10.73, p < .001).ConclusionThe factor structure of the Swedish version of the RMQ is, as Regulatory Mode Theory suggests, unidimensional and it showed good reliability. The scales discriminated between the two affective well-being dimensions. We suggest that the Swedish version of the RMQ, with only minor modifications, is a useful instrument to tap individual differences in locomotion and assessment. Hence, the present study contributes to the validation of the RMQ in the Swedish culture and adds support to the theoretical framework of self-regulatory mode.

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Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy.

Publications

Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy.

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