• Amol Jadhav

      Articles written in Journal of Chemical Sciences

    • Water-dispersible nanoparticles via interdigitation of sodium dodecylsulphate molecules in octadecylamine-capped gold nanoparticles at a liquid-liquid interface

      Anita Swami Amol Jadhav Ashavani Kumar Suguna D Adyanthaya Murali Sastry

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      This paper describes the formation of water-dispersible gold nano-particles capped with a bilayer of sodium dodecylsulphate (SDS) and octadecylamine (ODA) molecules. Vigorous shaking of abiphasic mixture consisting of ODA-capped gold nanoparticles in chloroform and SDS in water results in the rapid phase transfer of ODA-capped gold nanoparticles from the organic to the aqueous phase, the latter acquiring a pink, foam-like appearance in the process. Drying of the coloured aqueous phase results in the formation of a highly stable, reddish powder of gold nanoparticles that may be readily redispersed in water. The water-dispersible gold nanoparticles have been investigated by UV-Vis spectroscopy, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and Fourier transform infrared spectroscopy (FTIR). These studies indicate the presence of interdigitated bilayers consisting of an ODA primary monolayer directly coordinated to the gold nanoparticle surface and a secondary monolayer of SDS, this secondary monolayer providing sufficient hydrophilicity to facilitate gold nanoparticle transfer into water and rendering them water-dispersible.

    • Fluorescent vinyl and styryl coumarins: A comprehensive DFT study of structural, electronic and NLO properties


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      Nonlinear optical properties of 3-styryl and 3-vinyl coumarin dyes have been investigated with Density Functional Theory (DFT) using global hybrid (GH) and range-separated hybrid (RSH) functionals. The performance of GHs - B3LYP, BHHLYP, PBE0, M06, M06L, M062X, and M06HF and RSHs - CAM-B3LYP,HISSbPBE, HSEH1PBE, wB97, wB97X, and wB97XD in combination with 6-311++G(d,p) basis set has been analyzed. Estimated (hyper) polarizability (α0, β0) obtained from the GHs - M06, M062X and PBE0 are in agreement with each other. The RSHs - wB97 and wB97X estimate very close values of β0. The β0 value of 3-styryl and 3-vinyl coumarins reaches the maximum as the bond length alternation and bond order alternation parameters tend to zero. Natural bond orbital analysis shows there is extensive charge transfer in the excitedstate leading to large value of β0. The vibrational contribution to α0 and β0 is significantly less when the donor is methoxy group and acceptor is nitro group in the 3-styryl coumarin. The dye, (E)-7-(diethylamino)-3-(4-nitrostyryl)-2H-chromen-2-one (3c) is found to give the highest NLO response. An increasing electrophilicity originating from the decreased HOMO-LUMO band gap leads to an increase in α0 and β0 in all the cases.

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