Fluorescence Spectroscopic Techniques Research Articles

Fluorescence spectroscopy for clinical transplantation liver grafts monitoring: possibilities offered by 408 nm excitation

Fluorescence spectroscopy techniques have been investigated aiming to reduce the invasiveness of methods for investigation of tissue. In transplantation procedures, it may offer the possibility of a complementary technique for the monitoring of liver grafts' conditions prior to and during the transplantation procedure stages involving cold perfusion. The objective of this study was to evaluate fluorescence spectroscopy under violet light excitation (408 nm) for the monitoring of clinical hypothermic liver transplantation procedures. Organ grafts were monitored from before the removal of the donor's body to 1 h after the implant into the receptor's body. Fluorescence spectroscopy was assessed over five stages within these transplant stages. The study provided evidence of a correlation between fluorescence information collected during liver grafts transplantation and the survival of patients. Fluorescence spectroscopy can become a tool to monitor transplantation grafts, providing objective information for the final decision of surgeons to use organs.

Synthesis and the spectral, electrochemical, and nonlinear optical properties of β-dicyanovinyl-appended 'push-pull' porphyrins.

A series of "push-pull" porphyrins, MTPP(MN)(TPA)2 (M = 2H, CuII, NiII, and ZnII), having triphenylamine (TPA) and dicyanovinyl (DCN) groups at antipodal positions were synthesized and characterised by UV-Vis, fluorescence and NMR spectroscopic techniques, MALDI-TOF mass spectrometry, cyclic voltammetry, DFT, and elemental analysis, which were then further utilized for third-order nonlinear optical measurements under mild conditions using femtosecond laser pulses. Remarkably, MTPP(MN)(TPA)2 (M = 2H, CuII, NiII, and ZnII) exhibited 21-48 nm and 38-80 nm bathochromic shifts in B and Qx(0,0) bands as compared to the corresponding MTPPs (M = 2H, CuII, NiII, and ZnII); the results are consistent with the effect of enhanced resonance due to TPA and -I effect of DCN moieties. In cyclic voltammetry, the push-pull porphyrins exhibited a cathodic shift (0.13-0.51 V) in their first oxidation potential as compared to the precursor owing to the presence of electron-donating TPA groups. The third-order nonlinear optical responses were recorded using a single-beam femtosecond Z-scan technique to retrieve information about the nonlinear absorption and nonlinear refraction of the samples. The two-photon absorption coefficients (β) are in the range of 0.87 × 10-13 to 4.28 × 10-13 m W-1 and the nonlinear refractive index (n2) in the range of 1.21 × 10-19 to 7.36 × 10-19 m2 W-1. The ultrafast absorption dynamics of the ground-state bleaching (GSB) and photo-induced absorption (PIA) are monitored by femtosecond broadband transient absorption studies. The strong nonlinearity of these push-pull porphyrins makes them potential candidates for nonlinear optical and photonic device applications.

Characterization of Magnetic Tailings from Phosphate-Ore Processing in Alto Paranaíba

The characterization studies of tailings from mining are crucial for the development of its reuse processes and the reduction of impacts caused by its conditioning on the earth’s surface. This study characterizes the magnetic tailings from phosphate-rock processing using X-ray diffraction, X-ray fluorescence spectrometry and quantitative electron microscopy techniques. Samples were obtained from the magnetic tailings deposit of a mining company in the Alto Paranaíba region, Minas Gerais. The tailings are mainly composed of hematite/magnetite (74.92%), ilmenite (8.91%), fluorapatite (8.8%), anatase (3.07%), calcite (1.67%), goethite (1.62%), and quartz (1.02%). The particle size of the tailings is smaller than that specified for the production of sinter feed. The hematite/magnetite phase is strongly associated with ilmenite and fluorapatite. New stages of comminution and separation are needed due to the low degree of liberation of these minerals for a possible reuse of the components.

Using Steady-State Fluorescence Anisotropy to Study Protein Clustering.

Signaling pathways rely on the precise control of protein-protein interactions. Therefore, it is essential to be able to investigate such interactions with spatiotemporal resolution and in live cells. Here we describe a microscope-based fluorescence spectrometry technique to investigate homotypic interactions between GFP-labeled fusion proteins in a rapid and reproducible fashion using fluorescence anisotropy. This method is of great value for the study of protein complexes in live tissue with subcellular resolution.

Mercury Concentration in Liver Tissues of South American Fur Seals (Arctocephalus australis) from Southwestern Atlantic Ocean

Mercury (Hg) contamination of oceans is rapidly increasing, however Hg bioaccumulation in pinnipeds has been understudied. Here, we report for the first time Hg concentration in liver tissues of South American fur seals (Arctocephalus australis) in South and Southeast Brazil. Hg concentration was determined in twenty-five fur seals’ specimens found stranded along the coast of the Southwestern Atlantic Ocean. Samples were digested using the microwave technique and quantified by cold vapor generation atomic fluorescence spectrometry technique. The average Hg concentration was 6.37 mg kg-1 (wet weight), with a minimum concentration of 0.09 mg kg-1 and the highest concentration of 15.58 mg kg-1. No correlation between biological variables (sex, total length and weight) and Hg concentration in A. australis liver were found. The results presented here are of great importance to establish baselines for future evaluations of Hg contamination in marine mammals and the effects of this environmental problem in animal health.

Green approach to synthesize MnxZn1-xO nanocomposite with enhanced photocatalytic, fluorescence and antibacterial activity

Green approach to synthesize MnxZn1-xO [x ​= ​0.05 (MNZ†), 0.1 (MNZ1), 0.2 (MNZ2), 0.3 (MNZ3), and 0.4 (MNZ4)] nanocomposites via co-precipitation method under the controlled condition at pH∼8–9 and its application was found in multidimension like photocatalytic, fluorescence and antibacterial activity. The X-ray powder diffraction (XRD), Furrier Transform Infrared (FT-IR), Scanning electron microscopy (SEM), UV–Vis absorption and Fluorescence spectroscopy techniques were used for the characterization of the prepared nanocomposite. The most thrilling phenomena is that MNZ catalyst have promising fluorescence characteristics with contains mixture of Mn(II)/Mn(III) and also good agreement with XRD, which differ from other Mn based ZnO. The result shows that the MnxZn1-xO (x ​= ​0.1) (MNZ1) catalyst exhibits remarkable photo catalytic activity (rate k ​= ​61.88 ​× ​10−3min−1) for photo-oxidation of Naphthol Orange (NO) under sunlight irradiation compared to other compositions of MNZ and ZnO. The optical band gap of MNZ1 was found 2.85eV which suggest that it’s an excellent photocatalyst under sunlight and shows outstanding reusability without any loss of activity. The phase structure of MNZ1 was Wurtzite type hexagonal and the average crystallite size was 16.41±1nm at [101] measured from Scherrer equation. The grain size of MNZ1 was found to be 100±5nm at 50KX and it looks flex type shape. It also shows excellent antibacterial activity against Gram-positive bacteria and Gram-negative bacteria by agar well diffusion, Minimum Inhibitory Concentration (MIC) methods and found that MNZ1 has good antibacterial activity against S. aureus compared with its parent ZnO and MnCl2.

Microwave-assisted green synthesis of multi-functional carbon quantum dots as efficient fluorescence sensor for ultra-trace level monitoring of ammonia in environmental water

This study reports a facile green preparation of self-assembled multi-functional carbon quantum dots (CQDs) via direct pyrolysis technique coupled with microwave-assisted synthesis using Ziziphus Mauritiana stone biomass (as a bio-resource precursor). The synthesized multi-functional CQDs was characterized using FT-IR, XRD, XPS, TEM, and fluorescence spectroscopy techniques. The results exhibit that the prepared CQDs are spherical-shaped with an average diameter of 2–4 nm and showed bright bluish-green emissions property with stable dispersion and high photostability in the aqueous medium. Furthermore, the emission properties of CQDs were examined by quenched with ammonia (NH3) and other molecules in aqueous media. Results indicated that the developed CQDs showed effective fluorescent for the selective and sensitive detection (sensor) of NH3 with a detection limit of 10 nM. Thus, the presented procedure is a simple, low-cost, efficient, chemical-free synthesis of CQDs and can be applied as selective and sensitive (sensor) monitoring of NH3 concentration in aquatic environmental samples.

The investigation of structural alteration of raw materials used to attain graphene quantum dots in different prolysis conditions

Graphene quantum dots which is one of the carbon allotrope become widespread an industrial usage due to the unique optical and electrical properties. Graphene Quantum Dots (GQDs) is obtained from the materials such as graphite, glycine, alginate, glucose whose structure contains carbon atoms. In this study, molasses that are used to attain GQDs are carbonized at the temperature of 200, 250, 300, 350 and 400 °C for 2 h. The DTA method was used to determine the melting temperature of the molasses. In order to determine the elemental and optical properties of the obtained graphene quantum dots particles, XRD, SEM, Elemental Analysis, Fluorescence Spectrometry techniques and UV-Visible Spectroscopy are used. Mass loss values was also determined and studied its effects were the outcome. The results obtained from these techniques show that the material obtained from the molasses is GQDs.

Construction of Supramolecular Fluorescent Probe by a Water-Soluble Pillar[5]arene and Its Recognition of Carbonate Ion

Abstract The interaction between pyridine pillar[5]arene (PyP5) and 2-naphthol with the former as the host molecule and the latter as the guest molecule is studied by fluorescence spectroscopy and NMR techniques, and the results show that PyP5 forms a 1:1 host-guest inclusion complex with 2-naphthol. Although free 2-naphthol has strong fluorescence, it is quenched in 2-naphthol@PyP5. Experiments were conducted with 2-naphthol@PyP5 as a fluorescent probe to detect different anions with results showing that only CO32− causes a significant enhancement of the fluorescence of the fluorescent probe. Due to this high selectivity and high sensitivity, the fluorescent probe 2-naphthol@PyP5 may open up an effective way for the detection of CO32−.

Resolving fluorescence signatures of a photoconvertible fluorophore by fluorescence spectroscopy and MCR-ALS-based combinatorial approach

Photoconvertible fluorophores are important for a myriad of applications in chemistry and biology. Here, we spectrally resolve and quantify individual photophysical information of a dual-emitting photoconvertible fluorophore by fluorescence spectroscopy and multivariate curve resolution-alternate least square techniques. We found that the reactant fluorophore, which shows a weak locally excited (LE) emission and a dominant intramolecular charge transfer (ICT) emission, also exhibits an intermolecular charge transfer emission. The ICT emission bands of both the reactant and product fluorophores are originated from their respective LE states. The reactant fluorophore is a mixture of its different ground state conformers. Higher yields of photoconversion of the yellow-emitting reactant fluorophore are achieved via a visible light photoreaction, leading to formation of pure white light at an intermediate photoreaction time. These findings together help us to glean new photophysical and photochemical insights into the photoreaction of a dual-emitting photoconvertible fluorophore.

Aggregation-induced emission molecules enable characterization of superhydrophobic coatings

Protective coatings with the lotus effect enable high water repellency and self-cleaning abilities. These properties have been vital research areas for many years geared towards understanding coatings for improvement. In this article, a superhydrophobic coating of epoxy/fluorescent SiO2 nanoparticles/PDMS resin composite with a sandwich structure was prepared and studied using fluorescence (FL) optical studies. Briefly, the pristine SiO2 nanoparticles were first chemically modified with the aggregation-induced emission luminogen (AIEgen) molecules, whose FL behaviors are known to be strongly dictated by the way their molecular rotors are restricted. According to this principle, one can facilely track and understand the nano, micro, and macro interaction of the polymers and the SiO2 nanoparticles in the superhydrophobic coatings under various environments and during use. The current findings show that such emissive superhydrophobic composite coatings can be prepared and characterized easily with a fast, contactless, and nondestructive FL spectroscopic technique. The method does not require the traditional complex and expensive professional sample preparation steps.

Monitoring the interactions between bovine serum albumin and ZnO/Ag nanoparticles by spectroscopic techniques

Inducing the bio-functionalization in noble metal nanoparticles like gold, silver, zinc is very important to accomplish their biocompatibility in biological activities. These metal nanoparticles are being rigorously used in bio-sensing tools keeping their remarkable properties in mind. Amongst the serum albumins, the most ample proteins in plasma are bovine serum albumin and human serum albumin. A broad variety of physiological functions of bovine serum albumin has made it a model protein for bio-functionalization. In the present study, ZnO/Ag nanoparticles were synthesized and characterized by SEM and XRD techniques and the interaction between bovine serum albumin and ZnO/Ag nanoparticles was evaluated by employing ultra-violet, steady state fluorescence, circular dichroism and FTIR spectroscopic techniques. Upon the excitation of bovine serum albumin, ZnO/Ag nanoparticles appreciably reduced the intrinsic fluorescence intensity of bovine serum albumin. The number of binding locations and apparent binding constants at different temperatures were calculated by the fluorescence quenching method. Static mechanism of quenching and conformational modifications in bovine serum albumin were also found. Communicated by Ramaswamy H. Sarma

Development and Validation of Method for the Quantitative Determination of Zinc in its Chelate Complexes Using Energy Dispersive X-ray Fluorescence Spectroscopy

Introduction. The production, standardization and quality control process of various dietary supplements containing chelated zinc requires validated quantitative assessment methods. In this work, we propose an X-ray fluorescence spectroscopy (XRF) technique for determining the zinc content in the composition of coordination compounds using the example of a synthesized chelate complex with methionine.Aim. To synthesize Zn(Met)2 chelate complex, to develop and validate a method for its quantitative analysis using the XRF method.Materials and methods. The synthesized zinc chelate complex was investigated by IR spectroscopy. The XRF method was used to develop a method for quantifying the zinc content in the synthesized complex. We used dry mixtures of zinc sulfate monohydrate and L-methionine (Met) in a molar ratio of Zn to Met – 1 : 1, 1 : 2, 1 : 4, 1 : 8 and 1 : 16 and also aqueous solutions of zinc sulfate and L-methionine in a molar ratio of Zn to Met 1 : 2 with Zn concentrations from 0.5 to 100 mmol/l as calibration standards. Complexometric titration was used as an arbitration method for the quantitative determination of zinc content in the samples under study.Results and discussion. The IR spectrum of chelate complex confirmed the presence of a donor-acceptor bond between Zn2+ and the nitrogen atom of amino group in methionine. The titration results showed chelate compounds have a composition corresponding to the stoichiometric formula Zn(Met)2. XRF analysis of dry standard mixed samples demonstrated the presence of matrix effect, that makes impossible an accurate assessment of zinc content in the chelate compound. According to the XRF spectra of aqueous solutions containing zinc sulfate and methionine in a ratio of 1 : 2 at a zinc concentration of 0.5; 1; 2; 3; 4; 5; 10; 25; 50 and 100 mmol/L, a calibration graph was constructed – the dependence of the fluorescence signal intensity for the Kα line of zinc on the concentration of zinc in the solution (r = 0.9996). The method was evaluated by the following validation parameters: specificity, linearity, correctness, precision, and analytical range. The specificity of the validated method was proven in the presence of copper, iron, and silver.Conclusion. The developed method make it possible to determine with sufficient precision and correctness the content of Zn2+ in its aqueous solutions of inorganic and organic nature by the XRF method in the concentration range from 3 to 100 mmol/l without the influence of the matrix.

Determination of L X-ray fluorescence cross-sections in the atomic range of elements 57 ≤ Z ≤ 69 in an external magnetic field

• No data is available about the L X-ray fluorescence cross sections for lantanide elements an external magnetic field in the literature. • The L X-ray fluorescence cross sections are calculated for lanthanides without magnetic field and at external magnetic field. • The experimental results are agreed with the theoretical predictions without magnetic field. • This study may be important interms of understanding interaction between magnetic field and matter. L X-ray fluorescence cross sections have been determined for La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er and Tm elements at the magnetic field ( B = 0.8 Tesla) and without magnetic field with energy dispersive X-ray fluorescence spectroscopy (EDXRF) technique. The fluorescence spectra were obtained by using Si(Li) solid-state detector with a high resolution and 241Am radioactive point source (with 59.5 keV γ-rays). The results have been compared with the theoretical results without the magnetic field. It has been observed a good agreement between the experimental and the theoretical results and that L X-ray fluorescence cross sections of Lanthanide elements change with the magnetic field except σ Ll of Gd, σ Lβ of Dy and σ Lγ of Ce and Tm.

Bimetallic Ag-Cu Alloy Microflowers as SERS Substrates with Single-Molecule Detection Limit.

Bimetallic Ag-Cu alloy microflowers with tunable surface compositions were fabricated as surface-enhanced Raman spectroscopy (SERS) substrates with a limit of detection in the zeptomolar range for the analyte molecule rhodamine 6G (R6G). The substrates were prepared on a glass coverslip through a bottom-up strategy by simple thermolysis of metal-alkyl ammonium halide precursors. The reaction temperature and composition of the alloy were varied sequentially to find out the maximum SERS efficiency from the substrates. While UV-vis spectroscopy was employed to characterize the optical properties of the substrates, the bulk and surface compositions of the microflowers were determined using energy-dispersive X-ray fluorescence (ED-XRF) and X-ray photoelectron spectroscopy (XPS) techniques, respectively. Also, the structural and morphological characterizations of the substrates were performed by X-ray diffraction and scanning electron microscope (SEM), respectively. For alloys, the ED-XRF studies confirmed that the bulk compositions matched with the feed ratio, while the surface compositions were found to be rich in copper in the form of both elementary copper and copper oxide, as revealed by XPS studies. From the efficiency studies for different compositions prepared, it was found that 10% Ag-Cu alloy microflowers produced the maximum SERS intensity for resonant R6G molecules as probes. In fact, R6G evidences a 50-fold enhancement in SERS spectra with 10% alloy microflowers as against pure Ag microflowers. Using 1, 2, 3-benzotriazole as a nonresonant Raman probe, uniform enhancement factors on the order of ≈108 were achieved from different parts of the 10% Ag-Cu alloy microflower. The same substrate showed excellent Raman response for detecting R6G at very low concentrations such as 10 zM, leading to detection and analysis of SERS spectra from a single R6G molecule.

Crystal structure and photo-physical properties in a perovskite–type semiconducting hybrid phase: {(m-C6H7N2O2)2CdCl4}n

A new intercalation crystalline polymer compound of bis m-nitroanilinium tetrachlorocadmate (II) {(m-C6H7N2O2)2CdCl4}n was synthesized and analyzed using single crystal SXRD, differential scanning calorimetry (DSC), DFT analysis, thermal gravimetric analysis (TGA) and FT-IR, Raman, UV–Vis, fluorescence spectroscopy techniques. X-ray diffraction analyses (SXRD, PXRD) show a layered structure consisting of alternating organic bilayers and two-dimensional inorganic sheets in which each CdCl6 octahedron shares four corners with adjacent octahedra. The crystal packing is consolidated by means of classic and non-classic hydrogen bonds and π-π interactions. At room temperature photoluminescence spectra of {(m-C6H7N2O2)2CdCl4}n yield broad peaks in the 469–770 nm range with full width at half maximum (FWHM) values up to 153 nm. Besides, this compound exhibits a semiconducting behavior with bright red-light under 360 nm ultraviolet photoexcitation and possesses a large Stokes shift and direct band gap of 2.69 eV which overlaps well with solar spectrum. The CIE chromaticity coordinates of {(m-C6H7N2O2)2CdCl4}n are (x = 0.4704 and y = 0.4523). The color rendering index CRI and the low correlated color temperature CCT are 84 and 2861 K, respectively. Electronic structure (BS, DOS and PDOS), and optical properties (dielectric constant ε(ω), refractive index n(ω), reflectivity R(ω), absorption coefficient α(ω), optical conductivity σ(ω) and energy loss function L(ω) with the incident photon energy) were determined using (DFT) calculations by CASTEP code.

A bis indole analog molecule fluorescent probe for living cell staining

In this study, the fluorescent probe property of a bis indole compound (5,14-dimethyl-5,6,7,8,9,14-hexahydroindolo [2 ', 3′: 3,4] cycloocta [1,2-b] indole), a Caulerpin derivative, which is a member of the indole family, was investigated. For this purpose, firstly, the fluorescence character of the molecule was investigated by absorption and fluorescence spectroscopy techniques in both solvent and surfactant environments. Afterwards, the cytotoxicity of the molecule was tested on the human colon cancer HT-29 cells and breast cancer MCF-7 cells as well as mouse fibroblast 3T3-L1 cells. After determining that the molecule has no cytotoxic effect against all the tested cell lines by 100 µM, the cell staining feature of the probe was examined. The obtained data showed us that the molecule, whose confocal microscopy images were taken at 360 nm excitation wavelength, stained the cell cytoplasm. In addition, optical absorption spectra, oscillator strength (f), transition configuration and transition characteristics of the Ars-In in different solvents were investigated at the theoretical level using Time Dependent-Density Functional Theory (TD-DFT). In conclusion, these results confirm that this indole derivative molecule could be evaluated as an effective fluorescence probe for biological systems.

Designing bifunctional phenanthroimidazole chromophores for highly selective ratiometric chemosensing of Cu2+/F− and Co2+/F− ions in organic solvents

Two new phenanthroimidazole based highly sensitive and selective bifunctional probes 2-(1H-imidazol-2-yl)-1H-phenanthro[9,10-d]imidazole (PQIM) and 2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole (PQIN) have been synthesized which could act as ratiometric sensors. Upon addition of analytes, the receptors exhibited pronounced fluoroionophoric behavior on account of internal charge transfer mechanism (ICT). The molecular sensing studies of both the ligands were explored using UV–visible and fluorescence spectroscopic techniques. It has been observed that the receptor PQIM shows better recognition behavior towards Cu2+/F− while the ligand PQIN exhibited enhanced sensing activity towards Co2+/F−. The binding stoichiometry of the receptor and cation/anion complex was probed to be 1:1 from Job’s plot which were further confirmed from ESI mass spectral techniques and 1H NMR titrations. Further, the binding interactions between these ions (Co2+, Cu2+ and F−) with their respective receptors are probed by density functional theory calculations. This study extends our knowledge on designing chemical compounds that could act as chemosensors in selective binding of certain anions/cations and their sensing mechanisms.

Quantum-Classical Approach for Calculations of Absorption and Fluorescence: Principles and Applications.

Absorption and fluorescence spectroscopy techniques provide a wealth of information on molecular systems. The simulations of such experiments remain challenging, however, despite the efforts put into developing the underlying theory. An attractive method of simulating the behavior of molecular systems is provided by the quantum–classical theory—it enables one to keep track of the state of the bath explicitly, which is needed for accurate calculations of fluorescence spectra. Unfortunately, until now there have been relatively few works that apply quantum–classical methods for modeling spectroscopic data. In this work, we seek to provide a framework for the calculations of absorption and fluorescence lineshapes of molecular systems using the methods based on the quantum–classical Liouville equation, namely, the forward–backward trajectory solution (FBTS) and the non-Hamiltonian variant of the Poisson bracket mapping equation (PBME-nH). We perform calculations on a molecular dimer and the photosynthetic Fenna–Matthews–Olson complex. We find that in the case of absorption, the FBTS outperforms PBME-nH, consistently yielding highly accurate results. We next demonstrate that for fluorescence calculations, the method of choice is a hybrid approach, which we call PBME-nH-Jeff, that utilizes the effective coupling theory [GelzinisA.;J. Chem. Phys.2020, 152, 05110332035455] to estimate the excited state equilibrium density operator. Thus, we find that FBTS and PBME-nH-Jeff are excellent candidates for simulating, respectively, absorption and fluorescence spectra of real molecular systems.

A comprehensive studies on photophysical and electrochemical properties of novel D-π-A thiophene substituted 1,3,4-oxadiazole derivatives for optoelectronic applications: A computational and experimental approach

In the present paper, optoelectronic properties of three newly synthesised thiophene substituted 1,3,4-oxadiazole derivatives namely, Ethyl 4-(5-(5-(4-(4-ethoxycarbonyl (phenyl)) phenyl)-1,3,4-oxadiazol-2-yl) thiophen-2-yl) benzoate [TNO] , 2-(4-(5-(5-hexylthiophen-2-yl)thiophen-2-yl)phenyl)-5-(5-(5-(5-hexylthiophen-2-yl) thiophen-2-yl)thiophen-2-yl)-1,3,4-oxadiazole [TKO] , and 2-(4-(4-vinylphenyl) phenyl)-5-(5-(4-vinylphenyl)thiophen-2-yl)-1,3,4-oxadiazole [TSO] have been explored by a combination of fluorescence spectroscopic techniques and theoretical calculations. The absorption and emission spectra of all the organic fluorescent molecules were recorded in fourteen solvents of different polarity. The ground (µ g ) and excited state dipole moments (µ e ) of all the probes were calculated experimentally by solvatochromic shift method. The ground state dipole moment (μ g ) of all the organic probe molecules in gaseous phase and in different solvents were also estimated theoretically by using the integral equation formalism of polarizable continuum model (IEF-PCM) from ab initio computations by using Gaussian 09 W software and the results are compared. It is observed that, the estimated values of excited state dipole moments are larger than the ground state dipole moments. This suggests that, the redistribution of the electron densities is more polar in excited state than the ground state. Further, the HOMO–LUMO energy level values of all the probes were estimated using Density Functional Theory (DFT). The electrophilic and nucleophilic sites were also recognised with the help of Molecular Electrostatic Potential MESP 3D plots by using TD-DFT computational analysis. The specific and non-specific interactions between the solute–solvent were analysed by multiple linear regression analysis using Kamlet-Abound-Taft and Catalan parameters. Further, the Global Chemical Reactivity Descriptor (GCRD) parameters like, chemical hardness (η), chemical potential (µ), softness (S), electronegativity (χ), and electrophilicity index (ω) were calculated. Electrochemical properties of the probes were investigated (HOMO-LUMO) by using cyclic voltammetry (CV) and is supported by DFT calculations. From the experimental and theoretical observations, we suggest that the organic probe molecules TNO, TKO, and TSO may be considered as potential candidates for OLED, solar cells, chemosensor, and detection of explosives applications in the future.