Elucidating the modulatory effects of heteroatoms and substituent groups on ESIPT dynamics and optical properties in HBBX derivants

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2025, Номер 333, С. 125896 - 125896

Опубликована: Фев. 12, 2025

Язык: Английский

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Theoretical Insights into the Effect of Different Numbers of Thiophene Groups on Hydrogen Bond Interaction and Excited-State Intramolecular Proton-Transfer Process for Flavonoid Derivatives

The Journal of Physical Chemistry A, Год журнала: 2024, Номер 128(20), С. 4020 - 4029

Опубликована: Май 14, 2024

In this study, we systematically explored the impact of varying number thiophene groups on hydrogen bond interaction and excited-state intramolecular proton-transfer (ESIPT) processes in flavonoid derivatives (STF, DTF, TTF) using density functional theory time-dependent methods. Initially, a thorough analysis optimized geometric structures revealed that S1 state is enhanced gradually weakened as increases. To gain deeper understanding interaction, topological analysis, region indicator scatter plots, isosurface plots were employed. These images provide further insights align with structural analysis. Additionally, observed red-shift electronic spectra (absorption fluorescence spectra), which primarily attributed to narrowing energy gap between highest occupied molecular orbital lowest unoccupied orbital, elucidated by frontier orbitals. Furthermore, combined hole–electron distribution transition matrix heat map shows electron excitation involves unidirectional charge-transfer mechanism. end, conducting relaxed potential curve scans, found an increase elevates barrier for ESIPT, making it more challenging reaction. summary, our study underscores vital effect thiophene-substituted numbers modulating ESIPT process, able valuable design synthesis desired organic fluorescent probes future.

Язык: Английский

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An Insight Into Experimental and Theoretical Investigation of Structure, Photophysical Property by ESIPT Processes and Biological Activities of Schiff Base Copper Complex

Applied Organometallic Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Сен. 16, 2024

ABSTRACT A novel Schiff base (BSSMO) and its copper complex have been synthesized, their structure was delineated using single crystal XRD studies. Computational techniques were used to design evaluate BSSMO‐based luminophores, revealing a significant intramolecular hydrogen bond within the molecule. Understanding ESIPT is crucial for optimizing photophysical luminophore properties of organic molecules, especially advancing optoelectronic devices. The study also explored mechanisms GSIPT these luminophores transition state theory, charge distribution, molecular orbital analysis, quantum theory atoms in molecules. Results advocated that BSSMO‐L2 exhibits higher absorption compared with BSSMO‐L1 same trend observed emission spectral However, intensity enol emissions lower than keto (BSSMO‐L3) S1 (Keto form) BSSMO‐L3 shows significantly larger values, making it attractive findings offer valuable insights development emitters distinct properties. silico antidiabetic explores interaction PPAR‐γ protein, moderate affinity stable complex, enhancing bio‐potential future applications. vitro anticancer Cu‐BSSMO‐L2 potential effect through mitochondrial extrinsic death receptor mediated pathways. These contribute benzenesulfonamide‐based bioactive

Язык: Английский

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Harvesting the tuning mechanism of strategic polychrome and white light emission in NapH dye based on excited state intermolecular proton transfer

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140180 - 140180

Опубликована: Сен. 1, 2024

Язык: Английский

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