Carbazole-based donor with different π-spacer of non-linear optical properties: Synthesis, photophysical properties, viscosity, acidochromism, and DFT studies

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2025-03-15 DOI:10.1016/j.molstruc.2025.142006

Puja O. Gupta , Zeba khan , Zahir Ali Siddqui , Suryapratap J. Sharma , Sandeep More , Nagaiyan Sekar

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引用次数: 0

Abstract

Dye with carbazole-based donors, such as furan, thiophene, and phenyl-spacer with ethyl cyanoacrylate acceptor, was designed and synthesized to investigate the effects of donor and π-spacer on both linear and non-linear optical (NLO) properties. This study employed density functional theory (DFT), solvent polarity maps, and time-dependent DFT. For furan, phenyl, and thiophene-based carbazole dyes, the maximum absorption and emission were seen in the range of 475–477, 429–437, and 476–484, and in the range of 552–615, 524–610, and 553–619 nm, respectively. Thiophene and phenyl spacer dye displayed the greatest red-shifted and blue-shifted absorption and emission properties, respectively. Significant viscosity sensitivity was demonstrated by all dyes in both non-polar (paraffin: toluene) and polar (PEG: methanol) mediums. Furthermore, above 350 °C, the title dyes demonstrated good thermal stability. Furthermore, the theoretical research showed that dyes with thiophene-spacer had better CT (as measured by FMO, MEP, BLA, BOA, and QC calculations), which results in superior linear and NLO properties in solvent phases.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.