Ab initio quantum chemical methods as well as simulation/dynamics programs have been conventionally used for probing the hydration of molecules, an important problem in chemistry and biology. However, very few attempts have as yet been reported for understanding the stepwise patterns in hydration processes at the molecular level. The present work investigates the problem of hydration of the 18-crown-6 (18C6) molecule based on rigorous topography mapping of molecular electrostatic potential (MESP) followed by an application of a simple electrostatic model (electrostatic potential for intermolecular complexation) for obtaining trends in energetics. Structures and energies of the hydrated species, 18C6·nH2O (n = 1, 2, 3, 4, 6) have been studied by the EPIC model followed by ab initio HF/6-31G** investigations. The remarkable agreement between the model and ab initio results highlights the utility of MESP topography for exploring the lock-and-key features in a hydration process via cooperative electrostatic effects.

A dye sensitized solar cell with lawsone dye and a ZnO photoanode exhibited a 0.68% power conversion efficiency. TD-DFT was used to explore the UV-Vis spectral features of lawsone.

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Two structurally unique aggregation induced emission (AIE)‐active luminogens have been designed and synthesized based on the furocarbazole skeleton. Such small molecule AIEgens were designed based on forbidden planarity and engineering a twist into the scaffold to realize induction of emission in the aggregated states. The structures were fully characterized and their thermal stabilities, electronic properties, photophysical and electrochemical properties were systematically investigated. The unique twist in the molecules as evident from their X‐ray crystal structure along with the short intermolecular interactions enhances the structural rigidification and restricts detrimental π–π stacking interactions, restricting the internal rotations (RIR) accompanied by a curb of the ICT process, resulting in enhanced emission in the aggregated state. This intriguing luminescent property enabled one of the luminogens to selectively detect trinitrophenol (TNP) over other nitroaromatics in both aqueous and organic media at nanomolar concentrations. Moreover, the good photostabilities and biocompatibilities empowered both luminogens to function as fluorescent bioprobes for cancer cell imaging.