Anthocyanins of Delonix Regia Floral Petals: A Novel Approach on Fluorescence Enhancement, Forster Resonance Energy Transfer Mechanism and Photostability Studies for Optoelectronic Applications.

In this work, we focused on extracting the anthocyanin dye in acetone, butanol, ethanol, and water solvents from Delonix regia flowers by a simple maceration extraction process. The identification of functional group analysis, vibrational studies, energy transfer mechanisms, optoelectronic properties, photostability studies, FRET-assisted potential light emissions and photometric properties of the anthocyanin dyes are successively investigated. FTIR spectroscopy and vibrational studies have confirmed the existence of polyphenolic groups in 2-phenyl chromenylium (anthocyanin) dyes. The optoelectronic results show the least direct bandgap (2.04 eV), indirect bandgap (1.55 eV), Urbach energy (0.380 eV), high refractive index (1.20), dielectric constant (2.794), and high optical conductivity (1.954 × 103 S/m) for the anthocyanin dye extracted found in water solvent. The photoluminescence properties such as Stoke's shift, high quantum yield, and lifetime results show that anthocyanin dyes are promising candidates for red-LEDs and optical materials. The absorption and emission spectra of the anthocyanin dyes follow the mirror image rule and the Franck-Condon factor exists between vibrational energy levels corresponding to all the electronic transitions. The excellent correspondence between the absorption and emission spectra reinforces that the anthocyanins are efficient (46%) FRET probes. Further, photometric properties such as CIE, CRI, CCT and colour purity results of anthocyanins in all studied solvents revealed that this material exhibits orange to red shades (x = 0.48 → 0.54 and y = 0.36 →0.45) and is well suitable for have great potential in the manufacturing of Organic-LEDs and other optoelectronic device applications.

Experimental and Theoretical Rotational Diffusion Studies of 7DM4M1M1,8, N-2(1H)-one and 7A4T2H1B-2-one in Series of Alcohol Solvents: Stoke's-Einstein-Debye and Alavi-Waldeck Models.

Rotational diffusion studies of two solutes 7-(dimethylamino)-4-methoxy-1-methyl-1,8-naphthyridin-2(1H)-one (7DM4M1M1,8, N-2(1H)-one) and 7-amino-4-(trifluoromethyl)-2H-1-benzopyran-2-one (7A4T2H1B-2-one) having equal volumes but different chemical natures are studied in series of alcohol solvents at 303 K using steady-state methods. HOMO-LUMO, Electron density, Molecular electrostatic potential (MEP), etc., are obtained from computational calculations using Gaussian 09 software. Rotational reorientation times of 7DM4M1M1,8, N-2(1H)-one solute molecule is found to be less than 7A4T2H1B-2-one solute molecule indicates it rotates slowly in chosen solvents. Stoke's-Einstein-Debye (SED) model with stick boundary conditions for the 7A4T2H1B-2-one solute molecule is modeled to describe mechanical friction. Polar solutes along with mechanical friction also experience dielectric friction. Both these frictions being non-separable, the Alavi-Waldeck (AW) model is studied for dielectric friction contribution to the total friction solute experiences in solvents. AW model effectively explains the observed dielectric friction in alcohol solvents.

Studies on Fluorescence Quenching, Decay Rate Parameters, Dipole Moment, Rotational Diffusion of 3-(benzo[d]thiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one Laser Dye in Excited Singlet State: Temperature Effect.

The effect of temperature on the absorption and emission characteristics of 3-(benzo[d]thiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one (3BT7D2H-one) laser dye in glycerol solvent has been studied by the steady-state method. Fluorescence intensity decreases with an increase in temperature and shifts towards a shorter wavelength. Parameters like fluorescence lifetime, rate constants, activation energy, and dipole moment (using the thermochromic method) are determined experimentally. Also, the temperature effect on rotational diffusion of 3BT7D2H-one laser dye is studied and also estimated theoretical and experimental hydrodynamic volumes.

Influence of Temperature on Rotational Dynamics of 3B7D2HC-2-one Molecule in Non-polar, Polar, and Polar Aprotic Solvents.

Rotational dynamics of 3-(3H-2l4-benzo[c]isothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one (3B7D2HC-2-one) is studied using steady-state fluorescence depolarization and time-resolved fluorescence techniques in non-polar, polar and polar aprotic solvents by varying temperatures. Computational calculations are performed using Gaussian 09 software. Over the general solvatochromic method, an advanced thermochromic shift method is used to estimate dipole moments. Experiment rotational diffusion of 3B7D2HC-2-one in methanol indicates slow rotation over the other two solvents. Further, experiment rotational diffusion is analyzed using hydrodynamic and Quasi-hydrodynamic theories. The observed reorientation time follows the trend as predicted by quasi-hydrodynamic models.

Temperature Effect on Fluorescence Intensity and Dipole Moment Using Thermochromic Shift Method of 7DA3MHBI-2HChromen-2-one Laser Dye in Highly Viscous Glycerol Solvent.

The steady-state method is used to study the effect of temperature on the fluorescence characteristics of 7-(diethylamino)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2H-chromen-2-one (7DA3MHBI-2HChromen-2-one) laser dye in glycerol solvent for the temperature range 293-343 K. Absorption and emission characteristics are affected by varying temperatures due to induced thermal effects. Transition probabilities mechanism of non-radiative and radiative are studied and frequency dependent parameters are estimated. Dipole moments in the ground and excited state are estimated using the thermochromic shift method over general solvatochromic methods.

An Experimental and Theoretical Test of Dielectric Friction Models Using Rotational Diffusion of 7-Diethylamino-2-H-1-Benzopyran-2-One in Non-associative Solvents.

The rotational re-orientations times of the 7-DHB dye molecule have been examined in non-associative solvents (DMSO and Octanenitrile) by varying the temperature, by employing the Steady-State Fluorescence Depolarisation and Time-Correlated Single Photon Counting (TCSPC) techniques. Rotational re-orientations time values in DMSO are found larger by a factor of 1.136 than octanenitrile, which indicates that 7-DHB laser dye is experiencing higher friction in DMSO than octanenitrile. To determine mechanical friction Stokes Einstein's Debye theory (SED) -with a stick, slip boundary conditions parameters are used and found an interesting super slip trend. Point dipole models as Nee-Zwanzig (NZ) and van der Zwan-Hynes (ZH) fail to explain experimental dielectric friction observed trends. Alavi-Waldeck model successfully explains the observed dielectric friction trend in non-associative solvents.

Electronic Structure, Optical Properties and Quantum Chemical Investigation on Synthesized Coumarin Derivative in Liquid Media for Optoelectronic Devices.

The newly synthesized 3,3'-((3-bromo-4-methoxyphenyl)methylene)bis(4-hydroxy-2H-chromen-2-one) (3-BMH) derivative have been investigated in a selected number of organic solvents having different polarity and refractive index at room temperature. From the absorption and emission spectra of the synthesized derivative in studied solvents showed bathochromic shift in both the cases (Uv-vis and emission spectra), the ground state dipole moment (µg) and excited state dipole moment (µe) were obtained by implementing [Chamma-Kwaski-Villate, Bakhshiev, Lippert-Mataga, McRay and Suppan] solvatochromic shift techniques depending on solvent polarity parameters. The larger dipole moment value is observed in the excited state as compared to the ground state dipole moment and this discrepancy in the dipole moment value is due to polar nature of the molecule. From the results of both experimental and theoretical energy gap is found to 3.14 eV in average, from this, it can be concluded that the 3-BMH molecule showed a good agreement with the semiconducting material bandgap so that the 3-BMH molecule can be used as a potential material for the optoelectronic application. Also, from results of quantum chemical studies, the electrostatic potential maps studies reveal the molecule is how much stable it describes the defining reactivity of the molecule towards positively and negatively charged reactants, size, shape, the location of nucleophilic and electrophilic sites. Further, the optoelectronic properties were investigated the CIE, CRI, color purity and CCT results of the 3-BMH in all studied solvents revels that this compound exhibits blue emission (National television standard committee system (NTSC) for the ideal blue chromacity coordinate 0.14, 0.08) and from the CIE results show the color emission of the molecule in order to design the desired OLED device application.

Synthesis, photophysical, quantum chemical investigation, linear and non-linear optical properties of coumarin derivative: Optoelectronic and optical limiting application.

In order to develop a new photostable, light emitting and highly efficient synthesized material to exhibit display property and non-linear optical active materials with good band gap energy, we have synthesized molecule via simple catalytic method. The photophysical property of studied molecule in various organic solvents having different polarity exhibited considerably acceptable results. The results of quantum yield, lifetime and large Stoke shift shows the compound is a good promising candidate for the laser dyes and light emitting diode color filters. The energy band gap was determined by both experimentally and theoretically which is found to be an average of 3.2 eV which is well matched to the semiconducting materials band gap. The non-linear optical absorption properties of the synthesized molecule are dissolved in suitable solvents had been investigated using Z-scan technique. We have determined the sign and magnitude of nonlinear absorption coefficient by the method of open aperture Z-scan setup using an Nd: YAG continuous wave laser at 532 nm. The open aperture Z-scan profiles clearly demonstrate the presence of reverse saturable absorption kind nonlinearity in the investigated compound and are due to the two-photon absorption. Results of the non-linear optical studies confirm that the studied compound is more latent applications for optical limiting in continuous wave regime. Further, the optoelectronic properties were investigated the international commission on illumination, color rendering index, color purity, and correlated color temperature is results of the studied molecule in all studied solvents revels that this compound exhibits blue to cyan color and is suitable for organic light emitting diode which can be preferably used for daylight applications.

Rotational Diffusion of Medium Sized 7-[Diethylamino]-2H-1-Benzopyran-2-One Molecule in Alcohols: Study of Temperature and Solvent Viscosity Effect.

The rotational re-orientations times of the 7-[diethylamino]-2H-1-benzopyran-2-one (7-DHB) dye molecule have been examined in ethanol and octanol solvents when macroscopic solvent viscosity parameter is varied by varying the temperature, by employing the steady-state fluorescence depolarisation and Time-Correlated Single Photon Counting (TCSPC) techniques. Experimental observation shows that 7-DHB probe is experiencing higher friction in octanol compared to ethanol and rotates slower by a factor of 7.3. The hydrodynamic Stokes Einstein's Debye theory (SED) with a stick, slip boundary conditions parameters, quasi-hydrodynamic models (Dote-Kivelson-Schwartz and Geirer-Wirtz) were used to determine mechanical friction and found an interesting towards super slip trend. Dielectric frictional theories of point dipole, Nee-Zwanzig and van der Zwan-Hynes both models fail to describe experimentally observe dielectric friction trends. Evidently, both hydrodynamic and dielectric models failed to explain the examined behavior, even in the qualitative way in alcohols.

Solvent Dependence on Structure and Electronic Properties of 7-(Diethylamino) - 2H -1- Benzopyran-2- one (C-466) Laser Dye.

In this work, we studied influences on the absorption and fluorescence emission spectra of coumarin-4066 (C-466) with different solvent polarity scale. The spectral shifts reflect the effect of the equilibrium solvents association across the energized solute particle, which adjusts inertially as a result of quick charge realignment upon radiative deactivation to the lowest electronic state. The dipole moments of C-466 are determined by employing the Bakhshiev, Kawski-Chamma-Viallet, Lippert-Mataga and McRae relations. The results from all these methods are, excited state dipole moment of C-466 is higher than the ground state dipole moments and which indicates molecule is less polar in the ground state. Theoretical analysis was also carried out by Density Functional theory (DFT and TD -DFT) employing the BECKE-1998 (exchange)/STO-6G basic set in ethanol solvent and in vacuum medium. The HOMO-LUMO, Solvent Accessible Surfaces (SAS) and Molecular Electrostatic Potential (MEP) were analysed to acquire additional knowledge of the molecular arrangement and electronic properties of C-466. These photophysical properties suggest delineation can be mauled for laying out new luminescent tests for various solvents microenvironment.

Rotational diffusion and solvatochromic correlation of coumarin 6 laser dye.

Rotational diffusion of coumarin 6 (C6) laser dye has been examined in n-decane and methanol as a function of temperature. The rotational reorientation of this probe has been measured in these solvents. It is observed that the decrease in viscosity of the solution is responsible for the decrease in the rotational relaxation time of the probe molecule. The molecule C6 has long reorientation times in n-decane solvent as compared to methanol over all temperatures. It is found that the coumarin 6 rotates slower in n-decane than in methanol especially at higher values of viscosity over temperature. Two methods are chosen to determine the ground state and excited state dipole moments. The change in dipole moments is estimated from Bakhshiev-Chamma-Viallet equations and, the ground and excited state dipole moments from Kawski et al. equations, by using the variations of the Stokes shifts with the dielectric constant and refractive index of the solvent. Our results are quite reliable which are solvatochromic correlation obtained using solvent polarity functions. The reported results show that excited state dipole moment is greater than ground state dipole moment, which indicates that the excited state is more polar than the ground state.

Solvent effects on the absorption and fluorescence spectra of coumarins 6 and 7 molecules: determination of ground and excited state dipole moment.

Absorption and fluorescence emission spectra of coumarins 6 and 7 were recorded in solvents with different solvent parameters, viz., dielectric constant epsilon and refractive index n. The fluorescence lifetime of these dyes were measured in butanol at higher values of viscosity over temperature. Experimental ground and excited state dipole moments are determined by means of solvatochromic shift method and also the excited state dipole moments are determined in combination with ground state dipole moments. It was determined that dipole moments of the excited state were higher than those of the ground state in both the molecules.