Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid.

Quantum chemical calculations of 3-aminosalicylic acid (3ASA) (monomer and dimer forms) have been performed using DFT and TD-DFT theories with B3LYP/6-311 G(d,p) functional level in the ground and excited states. Using TD-DFT with IEF-PCM model, the electronic spectra of 3ASA in solvents were computed and correlated with the experimental data. The theoretically calculated absorption and emission maxima of 3ASA (monomer) are observed in the range of 343 - 347 nm (S → S transition) and 429 - 448 nm (S → S transition), respectively.

Excited-state properties of 6-methoxyflavone in the presence of halide ions in aqueous media.

The present work investigated the influence of different halides on the excited state dynamics of 6-methoxyflavone (6MF) in an aqueous solution with steady-state and time-resolved techniques. On successive addition of Iand Brions, the fluorescence of 6MF quenched significantly, whereas the respective ions do not change the maximum fluorescence band. Fluorescence of 6MF was quenched 66% by Iions and 34% by Brions.

Selectively probing ferric ions in aqueous environments using protonated and neutral forms of 7-azaindole as a multiparametric chemosensor.

7-azaindole (7AI) dimer is a model molecule for DNA study and understanding the mutagenic behavior based on the excited-state proton transfer process in hydrogen-bonded networks. The neutral and protonated forms of 7AI monomer with significant fluorescence (FL) intensity fit the fluorescent sensor strategy to recognize selective metal ions. Out of several metal ions (Fe, Al, Fe, Pb, Ba, Ni, Zn, Mg, Ca, Cu, Hg and Cd), the absorption, fluorescence and fluorescence lifetime of 7AI in the aqueous medium are selectively sensitive to the ferric (Fe) ions.

Spectroscopic investigation on the interaction of direct yellow-27 with protein (BSA).

Direct yellow 27 (DY-27) interaction with bovine serum albumin (BSA) was investigated using multi-spectroscopic techniques to understand the toxicity mechanism. Fluorescence quenching of BSA by DY-27 was observed as a result of the formation of a BSA-DY27 complex with a binding constant of 1.19 × 10Mand followed a static quenching mechanism with a quenching constant Kof 7.

Effect of halide ions on the fluorescence properties of 3-aminoquinoline in aqueous medium.

Fluorescence (FL) quenching of 3-aminoquinoline (3AQ) by halide ions has been explored in an aqueous acidic medium using the steady-state and time-domain FL measurement techniques. The halide ions showed no significant change in the absorption spectra of 3AQ in an aqueous acidic medium. The FL intensity was strongly quenched by ions and the order of FL quenching by halide ions was .

Surface plasmon resonance allied applications of silver nanoflowers synthesized from leaf extract.

An environmentally friendly, green synthesis process has been adopted to synthesize silver nanoparticles (AgNPs) in an aqueous solution from a new remedial plant. leaves act like natural capping and reducing agents. The resulting AgNPs were characterized and analyzed using different characterization techniques, such as UV-Vis spectroscopy, X-ray diffraction, zeta potential, transmission electron microscopy (TEM) and scanning electron microscopy (SEM).

Solvatochromism and estimation of ground and excited state dipole moments of 6-aminoquinoline.

The spectral behaviour of 6AQ was investigated using fluorescence spectroscopy in several polar and non-polar solvents. Both the absorption and fluorescence spectra displayed solvatochromism. The Stokes shift increased significantly with increasing solvent polarity and signifies a more polar excited state with possible change in the excited state (ES) geometry.

Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study.

A computational study based on the DFT/TD-DFT approach was performed to explore various properties of 6-aminoquinoline (6AQ). The geometrical parameters, molecular orbitals (MOs), electronic spectra, electrostatic potential, molecular surface, reactivity parameters and thermodynamic properties of 6AQ were explored. The absorption and emission spectra of 6AQ in solvents have been estimated by TD-DFT coupled with the PCM model and correlated with the available experimental results.

Rapid optical sensor for recognition of explosive 2,4,6-TNP traces in water through fluorescent ZnSe quantum dots.

In this report, blue fluorescent zinc selenide quantum dots (ZnSe QDs) were synthesized using 3-mercaptopropionic acid through a direct aqueous route at a lower temperature of 70 °C. The photoluminescence (PL) characteristics of ZnSe QDs have been employed to recognize nitroaromatic compounds, i.e.

Reinvestigation of the photophysics of 3-aminobenzoic acid in neat and mixed binary solvents.

The present study elucidates the reinvestigation of the photophysical behavior of 3-aminobenzoic acid (3ABA) in solvents of different polarities using the steady-state spectroscopic techniques. Kamlet-Taft and Catalan solvatochromic models have been used to analyze the solvatochromic changes in neat solvents. The hydrogen bond donating ability of the solvent was found to be the main parameter affecting the spectral behavior of 3ABA.

Flavones Fluorescence-Based Dual Response Chemosensor for Metal Ions in Aqueous Media and Fluorescence Recovery.

Responsiveness of sensing materials 3-hydroxyflavone (3HF) towards metal ions in aqueous medium has been explored following photoexcitation. 3HF exhibited both colorimetric and fluorescence (FL) turn-off response towards Cu and Fe with high sensitivity and selectivity. Meanwhile, the distinct colour change and the rapid quenching of FL intensity provide naked-eye detection.

Luminescence properties and exciton dynamics of core-multi-shell semiconductor quantum dots leading to QLEDs.

In this study, we grew CdSe core quantum dots (QDs) along with CdSe/ZnS/ZnS and CdSe/CdS/CdS core-multi-shell semiconductor QDs via successive ionic layer adsorption and reaction. The effects of the shell layers on the optical properties and exciton dynamics of the QDs were examined using steady-state and time-resolved measurements together with transient absorption (TA). The photoluminescence (PL) intensity and quantum yield (QY) of the synthesized QDs were enhanced by shell growth.

Wavefunction Engineering of Type-I/Type-II Excitons of CdSe/CdS Core-Shell Quantum Dots.

Nanostructured semiconductors have the unique shape/size-dependent band gap tunability, which has various applications. The quantum confinement effect allows controlling the spatial distribution of the charge carriers in the core-shell quantum dots (QDs). Upon increasing shell thickness (e.

AB corroles: Fluorescence signaling systems for sensing fluoride ions.

Four free base corroles, 1-4, AB, (where A = nitrophenyl, and B = pentafluorophenyl, 2, 6-difluoro, 3, 4, 5-trifluoro and 4-carboxymethylphenyl group) have been synthesized, characterized and demonstrated as excellent chemosensor for the detection of fluoride ions selectively in toluene solution. The reported corroles shows highest quantum yield in free base form of porphyrinoid systems so far. All these corrole, 1-4, have the excellent ability to sense fluoride ion.

Tunable single and double emission semiconductor nanocrystal quantum dots: a multianalyte sensor.

We have prepared stable colloidal CdTe and CdTe/ZnS core-shell quantum dots (QDs) using hot injection chemical route. The developed CdTe QDs emit tunable single and dual photoluminescence (PL) bands, originating from the direct band edge and the surface state of QDs, as evident by the steady-state and time-resolved spectroscopy. The developed CdTe and CdTe/ZnS QDs act as optical sensors for the detection of metal ions (e.

Medicinal Plant Leaf Extract and Pure Flavonoid Mediated Green Synthesis of Silver Nanoparticles and their Enhanced Antibacterial Property.

The rewards of using plants and plant metabolites over other biological methods for nanoparticle synthesis have fascinated researchers to investigate mechanisms of metal ions uptake and bio-reduction by plants. Here, green chemistry were employed for the synthesis of silver nanoparticles (AgNPs) using leaf extracts of Ocimum Sanctum (Tulsi) and its derivative quercetin (flavonoid present in Tulsi) separately as precursors to investigate the role of biomolecules present in Tulsi in the formation of AgNPs from cationic silver under different physicochemical conditions such as pH, temperature, reaction time and reactants concentration. The size, shape, morphology, and stability of resultant AgNPs were investigated by optical spectroscopy (absorption, photoluminescence (PL), PL-lifetime and Fourier transform infrared), X-ray diffraction (XRD) analysis, and transmission electron microscopy (TEM).

Probing Charge-Transfer and Short-Lived Triplet States of a Biosensitive Molecule, 2,6-ANS: Transient Absorption and Time-Resolved Spectroscopy.

We report the existence of a short-lived triplet electronic state of 2,6-ANS (2-anilinonaphthalene-6-sulfonic acid), which, together with nonplanar (NP) and planar [charge-transfer (CT)] states, is produced following photoexcitation; these results are based on nanosecond transient absorption and time-resolved decays. The short-lived triplet state has a lifetime of ∼126 ns and is observed via triplet-triplet (T-T) transitions after exciting 2,6-ANS with a pump laser pulse of 355 nm (probe wavelength range of 360-500 nm). Moreover, the CT state, which is very close to the NP state produced from the locally excited state/NP state, emits active fluorescence with a lifetime of ∼11 ns.

Investigation of biocompatible and protein sensitive highly luminescent quantum dots/nanocrystals of CdSe, CdSe/ZnS and CdSe/CdS.

The size and shape dependent semiconductor quantum dots (0D nanoparticles) with color tunability demonstrating significant influence in a biological system and considered as ideal probes. Here, a non-coordinated colloidal approach was used for the synthesis of CdSe, CdSe/ZnS and CdSe/CdS core-shell quantum dots (QDs) of 3-4nm. The synthesized nanocrystals show a high crystallinity, examined by X-ray diffraction (XRD) and high-resolution electron microscopy (HRTEM).

Experimental and theoretical study of hydroxyquinolines: hydroxyl group position dependent dipole moment and charge-separation in the photoexcited state leading to fluorescence.

Optical absorption and fluorescence (FL) spectra of 2-, 6-, 7-, 8-hydroxyquinolines (2-,6-,7- and 8-HQs) have been measured at room temperature in the wide range of solvents of different polarities, dielectric constant and refractive index. The ground state dipole moment (µ ) and excited state dipole moment (µ ) of 2-, 6-, 7- and 8-HQs were obtained using solvatochromic shift (SS) methods and microscopic solvent polarity parameters (MSPP). Change in the dipole moment (Δµ) between the ground and photo-excited states was estimated from SS and MSPP methods.

Synthesis, characterization and fluorescence turn-on behavior of new porphyrin analogue: meta-benziporphodimethenes.

New fluorescence switch-on meso-substituted free base meta-benziporphodimethenes were synthesized, characterized via acid catalyzed condensation reaction and metallated with Zn(2+). Their photophysical properties were also studied. The fluorescence spectra analysis demonstrates substituent's independent behaviour on emitting λmax.

Enhancement of Charge Transfer and Quenching of Photoluminescence of Capped CdS Quantum Dots.

Quantum dots (Q-dots) of cadmium sulfide (CdS) with three different capping ligands, 1-butanethiol (BT), 2-mercaptoethanol (ME) and benzyl mercaptan (BM) have been investigated. An external electric field of variable strength of 0.2-1.

Affinity of Smectite and Divalent Metal Ions (Mg(2+), Ca(2+), Cu(2+)) with L-leucine: An Experimental and Theoretical Approach Relevant to Astrobiology.

Earth is the only known planet bestowed with life. Several attempts have been made to explore the pathways of the origin of life on planet Earth. The search for the chemistry which gave rise to life has given answers related to the formation of biomonomers, and their adsorption on solid surfaces has gained much attention for the catalysis and stabilization processes related to the abiotic chemical evolution of the complex molecules of life.

TDDFT study of the polarity controlled ion-pair separation in an excited-state proton transfer reaction.

6-Hydroxyquinoline (6HQ) is an ideal photoacid system for exploring excited-state proton transfer (ESPT) reactions. We have previously (Mahata et al. (2002)) shown that the ESPT reaction between 6HQ and trimethylamine (TMA) leads to an "unusual" emission in the 440-450 nm range, containing two decay components (∼5 ns and ∼12 ns).

Surface interaction of L-alanine on hematite: an astrobiological implication.

In the present work, surface interaction of L-alanine (L-ala) has been investigated on hematite (α-Fe2O3), an abundant mineral on Mars, as a function of time (5 min-48 h), pH (4.0 and 6.20 ± 0.