Metal-organic frameworks based fluorescent sensing: Mechanisms and detection applications

Coordination Chemistry Reviews, Год журнала: 2025, Номер 529, С. 216470 - 216470

Опубликована: Янв. 28, 2025

Язык: Английский

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Theoretical study on precise regulation of ESIPT reaction based on ICT effect of o-carborane derivatives

Journal of Molecular Structure, Год журнала: 2024, Номер 1321, С. 139985 - 139985

Опубликована: Сен. 10, 2024

Язык: Английский

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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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Ingeniously regulating the conformational equilibrium and ESPT mechanism of HBT-DPI by solvent environment: A novel perspective

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2025, Номер 330, С. 125739 - 125739

Опубликована: Янв. 10, 2025

Язык: Английский

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Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine

Heliyon, Год журнала: 2025, Номер 11(2), С. e42058 - e42058

Опубликована: Янв. 1, 2025

Clarifying the relationship between conformation and charge transfer is crucial for understanding functional mechanisms of molecules in organisms. Theoretical calculations dopamine, N,N-dimethyldopamine, N,N-dihydroxydopamine were related to transfer, excited state was clearly characterized. First, stable configuration ground molecule optimized, potential energy ionic scanned select all conformations, except chiral problem. Subsequently, CAM-B3LYP/aug-cc-pVTZ method used excite molecule, excitation types first five states discussed. Finally, calculated, different conformations analyzed detail. Through it has been speculated that dopamine exist a coiled an organism interact with water form N,N-dihydroxydopamine, or hydrogen bonds better information transmission.

Язык: Английский

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Theoretical study on ESIPT of flavonol Galangin molecules in different solvents

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127140 - 127140

Опубликована: Фев. 1, 2025

Язык: Английский

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Theoretical study on the kinetic control mechanism of ESIPT for the photocyclization of diarylethylethene derivatives

Journal of Luminescence, Год журнала: 2025, Номер unknown, С. 121211 - 121211

Опубликована: Март 1, 2025

Язык: Английский

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Theoretical study of the substituent effects on the ESIPT mechanism of salicylideneaniline and the TICT photochemistry reactions

Optics Letters, Год журнала: 2024, Номер 49(15), С. 4190 - 4190

Опубликована: Июль 5, 2024

The study of salicylideneaniline (SA) and its derivatives is critical due to their special photophysical properties environmental sensitivity. In this work, the density time-dependent functional theory (TDDFT) complete-active-space self-consistent-field (CASSCF) methods were carried out calculate substituent effect on excited-state dynamics SA derivatives. We found para-substitution triggers intramolecular proton transfer (ESIPT) reaction, exhibiting dual-fluorescent phenomena. However, meta- ortho-substitutions impel non-radiative transition process along minimum energy conical intersection (MECI), forming twisted charge (TICT) state prevent ESIPT. This investigation effects photochemical processes will provide benchmarks for design fluorescent materials.

Язык: Английский

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Density functional theory to decrypt metal-organic framework-A review

Computational Materials Science, Год журнала: 2024, Номер 247, С. 113537 - 113537

Опубликована: Ноя. 16, 2024

Язык: Английский

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Concerning for the solvent-polarity-dependent conformational equilibrium and ESIPT mechanism in Pz3HC system: A novel insight

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2024, Номер 317, С. 124412 - 124412

Опубликована: Май 6, 2024

Язык: Английский

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