Faculty Publications

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Physico-chemical, acoustic and excess properties of glycylglycine-MnCl2 in aqueous ethanol mixtures at different temperatures
(2010) Santosh, M.S.; Bhatt, A.S.; Bhat, D.K.
Volumetric, acoustic, refractometric, excess and deviation properties of glycylglycine-MnCl2 in aqueous ethanol mixtures have been reported at T = (288.15 to 318.15) K. Redlich-Kister equation was used to fit the derivate properties. The experimental data of the constituent binaries were analyzed to discuss the nature and strengths of intermolecular interactions. The interdependence of Lf and u has been evolved from Eyring and Kincaid model. The variations in specific acoustic impedance revealed that hydrogen bonding was predominant in the studied binary mixtures. Solvation number indicated structure-breaking tendency of the solute and weakening of local solvent structure. © 2010 Elsevier B.V. All rights reserved.
Molecular dynamics investigation of dipeptide - Transition metal salts in aqueous solutions
(American Chemical Society service@acs.org, 2010) Santosh, M.S.; Lyubartsev, A.; Mirzoev, A.; Bhat, D.K.
Molecular dynamics (MD) simulations of glycylglycine dipeptide with transition metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) in aqueous solutions have been carried out to get an insight into the solvation structure, intermolecular interactions, and salt effects in these systems. The solvation structure and hydrogen bonding were described in terms of radial distribution function (RDF) and spatial distribution function (SDF). The dynamical properties of the solvation structure were also analyzed in terms of diffusion and residence times. The simulation results show the presence of a well-defined first hydration shell around the dipeptide, with water molecules forming hydrogen bonds to the polar groups of the dipeptide. This shell is, however, affected by the strong electric field of divalent metal ions, which at higher ion concentrations lead to the shift in the dipeptide-water RDFs. Higher salt concentrations lead also to increased residence times and slower diffusion rates. In general, smaller ions (Cu2+, Zn2+) demonstrate stronger binding to dipeptide than the larger ones (Fe2+, Mn 2+). Simulations do not show any stronger association of peptide molecules indicating their dissolution in water. The above results may be of potential interest to future researchers on these molecular interactions. © 2010 American Chemical Society.
Highly fluorescent materials derived from ortho-vanillin: Structural, photophysical electrochemical and theoretical studies
(Elsevier B.V., 2019) Poojary, S.; Acharya, M.; Abdul Salam, A.A.; Kekuda, D.; Nayek, U.; Madan Kumar, S.; Vasudeva Adhikari, A.V.; Dhanya, D.
Small-molecule organic fluorophores are highly in demand attributed to their extensive prospective in material and biomedical applications. Particularly, luminescent ?-conjugated organic molecules that possess an efficient solid-state emission are excellent candidates for optoelectronic devices. Focusing on high demand of organic fluorophores, we herein report the synthesis of three organic fluorescent materials derived from o?vanillin, viz. an ester (F1), an azine (F2) and an azo dye (F3). Interestingly, F2 exhibited very intense luminescence in its aggregate phase due to the restriction in intra-molecular rotation (RIR), as demonstrated by solution thickening studies. Further, its Single Crystal X-ray Crystallography (SCXRD) study suggested the existence of various intra and inter molecular interactions and gave evidences for locked intra-molecular rotations of the benzene rings in the rigid conformation of the molecule. The bathochromic shift in fluorescence from solution to solid phase was confirmed by its thin-film emission spectrum, which evidences the formation of J-aggregates. The observed RIR, development of J-aggregates and high conjugation in F2 impart an excellent fluorescence in its aggregated state. Thin films of both F2 and F3 on ITO plates exhibited a bathochromic shift with a deep orange to red photoluminescence on UV excitation. Furthermore, the morphological characterization revealed the presence of clear dense grains in case of F2 and F3, while the DSC analysis indicated phase transitions of all the derivatives. As seen from dielectric measurement studies, the azo dye F3 exhibited the highest dielectric constant among the three derivatives. The electronic and photophysical data based on Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) calculations are in agreement with the experimental results. All the above data clearly advocate that, the synthesized fluorophoric o?vanillin derivatives are excellent candidates for electro-optical devices. © 2018 Elsevier B.V.
Orthovanillin azine ester as a potential functional material for organic electronic devices
(Elsevier B.V., 2023) Kagatikar, S.; Acharya, S.; Mp, Y.; Dhanya, D.; Kekuda, D.; Abdul Salam, A.A.; Sudhakar, S.N.; Mn, S.; De, S.
The present study reports the synthesis of OVAE, an ester of ortho-vanillin azine, and its structural characterization using spectral and single crystal-XRD studies. Intermolecular interactions of OVAE are investigated using the Hirshfield surface analysis, 3D Hirshfield surface maps, 2D fingerprint plots, and electrostatic energy frameworks. Good thermal stability in thermogravimetric analysis, irreversible redox peaks in electrochemical studies, high carrier concentration and dielectric constant in electrical measurements, uniform films observed upon surface morphology examination, fabrication of a diode, the obtained current-voltage characteristics, dielectric constant and frequency-dependent AC conductivities directed towards the use of OVAE as a potential semiconducting functional material in suitable electronic devices. Based on cyclic voltammetry and AC impedance response, the performance of OVAE as an electrode material is explored by constructing a supercapacitor, which exhibited a specific capacitance of 56 Fg−1 at 10 mV s−1. © 2023 Elsevier B.V.

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