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- W2315389753 abstract "The existence of two geometrical isomers (cis- and trans-) of a biologically significant pyrazoline derivative [5-(-1′-(4-bromo-phenyl)-3a′,7a′-hexahydro-1′H-indazol-3′-yl)-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile] (PZ) has been established using a combined theoretical and experimental investigation. Solvatochromic analysis of PZ revealed the existence of said cis- and trans- isomers. The unique solvatochromic response of the PZ isomers and their preferential encapsulation within β-cyclodextrin (β-CD) nanocavity clearly shows the difference in the behavioral nature of the isomers of PZ in homogeneous and heterogeneous medium. Solvent polarity, time-resolved study, and anisotropy results also reinforce in favor of the existence of the isomers. To evaluate the actual orientation of cis and trans-PZ, the ground and excited state geometry of these isomers were optimized by the DFT/LanL2DZ and CIS/LanL2DZ methods, respectively. The experimentally observed results and the theoretically calculated results are found to be in close agreement." @default.
- W2315389753 created "2016-06-24" @default.
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- W2315389753 date "2012-10-11" @default.
- W2315389753 modified "2023-10-16" @default.
- W2315389753 title "Explicit Spectral Response of the Geometrical Isomers of a Bio-Active Pyrazoline Derivative Encapsulated in β-Cyclodextrin Nanocavity: A Photophysical and Quantum Chemical Analysis" @default.
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- W2315389753 doi "https://doi.org/10.1021/jp307964z" @default.
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