Page 73 - 2023

Ph.D.
(Science)
STRUCTURAL MANIPULATION OF SUPRAMOLECULAR
ASSEMBLIES AND THEIR APPLICATIONS

Ph.D. Scholar : Parikh Jayminkumar Hemantbhai
Research Supervisor : Dr. Keyur D. Bhatt

Regi. No.: 20276461003
Abstract :
In this research, we have undertaken a comprehensive exploration of calix[4]pyrrole-
based molecular receptors as powerful tools for chemical sensing. This work seamlessly
integrates experimental and computational methodologies to uncover the full potential of
these receptors. The research commences with a foundational literature work
emphasizing the significance of artificial sensors and the pivotal role of chemosensors,
especially calix[4]pyrrole derivatives, in enhancing human sensory capabilities across
diverse domains. Chapter 1 sets the stage by highlighting the significance of
spectroscopic chemosensors, in enhancing our capacity to detect a wide range of
substances and phenomena with exceptional sensitivity and selectivity.

Building upon this foundation, the subsequent chapter delve into the synthesis, and
characterization, of functionalized calix[4]pyrroles. Using [1+1+1+1] approach, synthesis
of four-walled meso-substituted calix[4]pyrrole based fluorescence receptors are
synthesized and characterized via analytical techniques.

Our research in Chapter 3 centered around the development of a computational designed,
MMTCPA, to evaluate its binding behavior with the herbicide sulfosulfuron. Through
docking studies, DFT analysis, NMR titration, and molecular simulations, we investigated
MMTCPA's ability to serve as a fluorescence sensor for sulfosulfuron. The results
highlighted MMTCPA's potential as an effective tool for detecting sulfonylurea herbicides,
contributing to environmental and health safety.
In Chapter 4, a specialized receptor based on calix[4]pyrrole was synthesized for the
selective detection of metal ions and nitroaromatic explosives. The chapter discussed the
visual color change in the presence of Al(III) ions and fluorescence quenching in the
presence of 4-nitrotoluene, shedding light on the mechanism behind these phenomena.
This research showcased the potential of calix[4]pyrrole-based receptors for the selective
and visual detection of metal ion and fluorescence detection of nitroaromatic explosive.

Chapter 5 explored the design and evaluation of an acid-functionalized calix[4]pyrrole
(TACP) for the selective detection of tryptophan. TACP exhibited remarkable fluorescence
enhancement in the presence of tryptophan, and the binding mechanism was validated
through computational studies and experimental analyses. This research contributes to
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