Interactional study of triphenylmethane-based cationic dye i.e., basic violet-4 dye (BV) in the mixed-micellar system of two anionic surfactants viz. sodium dodecyl sulfate (NaDS) and sodium stearate ...(NaS) is encompassed in this manuscript. The composite micelles of nonionic surfactant triton X-100 (TX) served as better colloidal carriers to facilitate aggregation, deep penetration, and stability of dye molecules than single surfactants. The thermodynamics of the micellization was assessed conductometrically, whereas the extent of dye-surfactant interaction was quantified spectroscopically. The nonionic/anionic mixture favored micellization and lowered critical micellar concentration (CMC). Furthermore, it is observed that dye partitioning, binding, and micellization were spontaneous processes. The thermodynamic parameters including entropy, enthalpy, and Gibb's free energy of micellization along with the determination of the CMC, degree of ionization are also explained. The parameters in terms of partition constant, partition coefficient, binding constant, Gibb's free energy of partition, and binding were calculated from differential absorption spectroscopy. The comparative study revealed that NaDS/TX showed superior performance in dye penetration as compared to NaS/TX system.
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BFBNIB, DOBA, GIS, IJS, IZUM, KILJ, KISLJ, NUK, PILJ, PNG, SAZU, UILJ, UKNU, UL, UM, UPUK
The most stable supramolecular structural configuration of DES3 with extensive hydrogen bonding network was simulated by B3LYP/6-31G/d,p.
The DES3 was most stable structure due to lowest heat of ...formation as compared to their individual compounds.
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•Investigate the properties of hydrogen-bonded supramolecular structures by DFT method.•Calculation of physico-chemical of the eutectic mixture using quantum simulation.•Thermodynamic stabilities of eutectic mixture and individual molecules were simulated.•Deep eutectic solvents showed an enhanced hydrogen-bonded supramolecular structure.
The structural properties of choline chloride-based deep eutectic solvents (DESs) are investigated using the molecular dynamics simulations approach. The effect of different donor groups i.e. ethylene glycol, malic acid, tartaric acid, glycerol and oxalic acid with choline chloride acceptor in the formation of supramolecular structures are studied by employing different functionals. Different thermodynamic properties such as heat of formation, charge mobility, interaction energies, electronic energy, zero-point energy, dipole moment, heat capacity, entropy, bond angles and dihedral angles of the eutectic mixture are anticipated. Among all the deep eutectic solvents, DES3 is found to be more stable in terms of an extensive hydrogen-bonded network with maximum heat of formation (−5.94 × 104 eV). The extensive hydrogen bond network in DES3 also leads to substantially higher polarizability (222.124 au), thermal stability (345.14 kcal mol−1), heat capacity (121.43 Calmol−1K) and entropy (222.04 Calmol−1K−1). However, the viscosity of DES1 is found lowest (37 cP) with the highest conductivity (6.34 mS cm−1), dipole moment (16.14 Debye) and electron mobility (0.0919644 eV) and hole mobility (0.0477745 eV). This work will provide a new visualization of the supramolecular structure of choline chloride-based DESs with physical and electronic properties.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
Geometries optimization, electronic structure, electronic absorption spectra, charge transport rate, morphology, and photovoltaic properties of indacenodithiophene as donor core unit tie with isatin ...derive different end-capped electron acceptor groups have been performed using Density Functional Theory (DFT) and time dependent density functional theory (TD-DFT). Isatin unit connected with 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile in M1, 2-(5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile in M2, 2-thioxothiazolidin-4-one in M3, 2-(4-fluorothiophen-2-yl)acetonitrile in M4 and geometries, opto-electronic properties have been computed at TD-DFT MPW1PW91/6-31G level of theory and compared with reference molecule R. Among all novel structures, M2 has lowest value of energy band gap (1.99 eV) and has maximum absorption (λmax = 824.0 nm) in chloroform by TD-MPW1PW91/6-31G (d,p) using IEFPCM model. The red shift in M2 was due presence of strong electron withdrawing acceptor moiety and more extended conjugation as compared to other structures. Indeed, electron withdrawing functionality i.e fluorine and cyno moieties in M2 structure stabilized its LUMO orbital and hence improved its opto-electronic properties. Transition density matrix (TDM) maps results revealed obvious influence of end-capped acceptor group on the exciton. M2 has lower probability of coupling of electron and hole owing easy exciton dissociation as compared to other designed molecules. Theoretically calculated reorganization energy indicates that M1 has the highest hole transfer rate due to the lowest value of λh (0.0068 eV). Similarly, M4 has the highest electron mobility due to lowest value of λe (0.0053 eV). In short, choice of appropriate electron withdrawing end capped acceptor groups is very important for improving the performance of organic solar cells.
We have designed four new non-fullerene acceptor molecules named as M1-M4 containing central unit indacenodithiophene (IDT) which is linked through isatin with different end-capped acceptor moieties. Designed molecules have shown the excellent optoelectronic properties. All designed molecules were compared with well know reference compound R. Display omitted
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UILJ, UL, UM, UPCLJ, UPUK, ZAGLJ, ZRSKP
The docking simulation of benzamide derivatives as ligands and protein targets (DNA–gyrase) was performed and Sec14p binding mode interaction was predicted based on binding free energy analysis. ...Software Molegro Virtual Docking (MVD) was used to visualize the ligand–protein binding interactions. The results indicated the prevalence of steric or hydrophobic interactions among all the benzamide ligands besides hydrogen bonding or electrostatic interactions. The compounds B2, B4 against DNA gyrase, and compounds B3, B5 against Sec14p showed an uncompetitive pattern of inhibition as compared with the reference molecule. While compounds B1, B5 exhibited the best MolDock scores, i.e., −109.736 and −114.391 kcal/mol respectively for DNA gyrase, also compounds B1 and B2 against Sec14p displayed −100.105 and −119.451 kcal/mol sequentially. It was evident from the comparison of MolDock score for both the bacterial and fungal protein receptors that all the ligands were found to be more potent against DNA gyrase than Sec14p. However, only compound B2 with MolDock score −119.451 kcal/mol showed exceptional activity against Sec14p and was predicted to have potency as a lead compound to find a new anti-fungal therapeutic agent. Docking studies further highlighted the unique interactions such as tail-end hydrophobic rings of benzamide inhibitors with catalytically important amino acid residues, allowing flexibility in binding to both the receptors different from other inhibitors. These findings showed us that B1, B2 against
and B5 against
could be leading compounds to discover new multidrug-resistant strains.
