RESUMO
A novel tellurium (Te) containing fluorophore, 1 and its nickel (2) and copper (3) containing metal organic complex (MOC) have been synthesized to exploit their structural and optical properties and to deploy these molecules as fluorescent probes for the selective and sensitive detection of picric acid (PA) over other commonly available nitro-explosives. Furthermore, density functional theory (DFT) and single crystal X-ray diffraction (SCXRD) techniques revealed the inclusion of "soft" Tellurium (Te) and "hard" Nitrogen (N), Oxygen (O) atoms in the molecular frameworks. Owing to the presence of electron rich "N" and "O" atoms along with "Te" in the molecular framework, 1 could efficiently and selectively sense PA with more than 80 % fluorescence quenching efficiency in organic medium and having detection limit of 4.60â µM. The selective detection of PA compared to other nitro-explosives follows a multi-mechanism based "turn-off" sensing which includes photo-induced electron transfer (PET), electrostatic (π-π stacking and π-anion/cation) interaction, intermolecular hydrogen bonding and inner filter effect (IFE). The test strip study also establishes the sensitivity of 1 for detection of PA.
RESUMO
The Percus-Yevick integral equation theory has been solved to study the equilibrium and structural properties of quadrupolar Gay-Berne fluids. The method used involves an expansion of angle-dependent functions appearing in the integral equations in terms of spherical harmonics and the harmonic coefficients are obtained by an iterative algorithm. All the terms of harmonic coefficients which involve l indices up to less than or equal to 6 have been considered. Molecules with length-to-breadth ratios 3.0 and 4.0 have been considered and results are reported for different densities, temperatures, and quadrupole moments. The values of pair correlation functions have been compared with the available computer simulation results.