Department of Chemistry

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Subject: search.filters.subject.Aggregation-induced emission (AIE)

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    Aggregation-induced emission mechanism of styrene derivative: a theoretical study
    (RSC, 2025-05) Roy, Ram Kinkar
    The aggregation-induced emission (AIE) mechanism of the fluorescent styrene derivative 4-dimethylamino-2-benzylidene malonic acid dimethyl ester (BIM) in methanol solution is theoretically investigated using spin–flip long-range corrected time-dependent density functional theory (SF-LC-TDDFT). The potential energy surfaces (PESs) for the ground (S0) and first singlet excited (S1) states of BIM were calculated along the rotation of the aryl main axis (α angle rotation), consistent with experimental observations. For the monomer, our findings reveal a significant reduction in oscillator strength, approaching zero at the optimized geometry in the S1 state. As this state corresponds to a charge transfer state, it suggests that the BIM monomer operates as a twisted intramolecular charge transfer (TICT) system, undergoing quenching through α angle rotation. The restriction of TICT, and consequently the inhibition of fluorescence quenching in the aggregate state, is also investigated by extracting the coordinates of 13 monomers from the crystal structure of BIM. The α-torsional angle of the central monomer was manually rotated in both clockwise and anti-clockwise directions to assess the intramolecular restrictions within the constrained environment. This analysis reveals that even a 10° rotation of the α-torsional angle, in either direction, causes the atoms of the central monomer to come into close contact with the atoms of the neighboring monomers. These short contacts effectively inhibit the TICT process, thereby leading to aggregation-induced emission.
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    Aggregation-induced emission: a curious case of molecular luminescence
    (Springer, 2024-11) Addy, Partha Sarathi
    Aggregation-induced emission (AIE) is an interesting luminescence phenomenon. This process describes how unity in the molecular world can produce bright emissions (luminescence). Chemists have adopted this technique to design various luminescent materials to develop efficient diagnostics and therapeutics. In this article, a concise description of AIE and its development is documented. The application of AIE is significant in the field of materials and biology. In the last part of the article, a brief description of various uses is presented.
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    Aggregation induced emission based luminogenic (aiegenic) probes for the biomarker detection
    (Wiley, 2025-01) Addy, Partha Sarathi
    Various biomarkers such as proteins play key roles in controlling crucial biochemical processes. The critical concentration of the biomarkers is important to maintain a healthy life. In fact, imbalance in concentration or irregular activity of these can lead to various diseases like Cancer, Alzheimer's etc. Therefore, the disease related biomarkers and their timely detection are key to control the illness. In the literature, a few activity-based probes for the detection of such biomarkers are available. As per the requirement an ideal probe should be very specific to recognize the target analyte and that could be achieved by virtue of having a robust structure and stimuli responsive nature. In this regard, several fluorescent probes are of great choice. Although these fluorescent probes face certain challenges such as aggregation caused quenching, which heavily affects the sensitivity and photostability is another major concern for many fluorescent probes. To overcome these challenges aggregation-induced emissive fluorescent probes found to be an excellent alternative. Aggregation induced emissive luminogens (AIEgens) offer higher signal to noise ratios and found to possess better photostability during sensing and imaging. In the present review we have summarized the development of AIEgenic probes for sensing and imaging of disease related biomarkers. We believe this review could be a guide to design efficient AIEgenic probes for the diagnostics development.