NDLI: Micellar charge induced emissive response of a bio-active 3-pyrazolyl-2-pyrazoline derivative: a spectroscopic and quantum chemical analysis

Content Provider	Royal Society of Chemistry (RSC)
Author	Bhattacharya, Subhash Chandra Singharoy, Dipti Mati, Soumya Sundar Rakshit, Soumyadipta Bañuelos, Jorge Sarkar, Arindam Chall, Sayantani Arbeloa, Iñigo López
Copyright Year	2014
Abstract	The medium charge specific excited state behaviour of a bio-active and fluorescent 3-pyrazolyl-2-pyrazoline derivative (PYZ) was systematically monitored in aqueous solutions of ionic (CTAB, SDS) and non-ionic (Triton X-100) micelles, applying steady state and time resolved fluorescence spectroscopy in addition to theoretical molecular simulations. PYZ displays complementary emission characteristics according to the nature of the effective charge of the micelles which was rationalized on the very fundamental basis of the frontier molecular orbital approach as obtained from quantum chemical calculations involving Time Dependent Density Functional Theory (TD-DFT) in combination with B3LYP exchange correlation function using 6-31G(d,p) as the basis set. Dynamic Light Scattering (DLS) measurements provided crucial information regarding the fluorescence quenching pattern of micelle bound PYZ by quencher CpCl. This study essentially accentuates PYZ's photophysical response in different micellar media in conjunction with their individual mode of electrostatic interaction therein. The theoretically calculated HOMO–LUMO energy gap values provide adequate information about the emissive behaviour of PYZ in ionic micellar media. The variation in the lifetime values of PYZ in aqueous and micellar media act as added evidence of the fact that PYZ basically resides in different micro-environments as introduced by the respective micelles. Conclusively it was observed that, in the excited state, PYZ responded promptly and uniquely according to the nature of the micellar charge.
Starting Page	56361
Ending Page	56372
Page Count	12
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	4
Issue Number	99
Journal	RSC Advances
DOI	10.1039/c4ra06497f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Molecular orbital Spectroscopy SDS Triton Fluorescence Micelle Time Pyrazoline Chemistry Dynamic light scattering Density functional theory Correlation function Triton X-100
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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