Articles written in Journal of Chemical Sciences

    • Synthesis, magnetic and spectral studies on polystyrene-anchored coordination complexes of bi-, tri-, tetra- and hexavalent metal ions with unsymmetrical dibasic tetradentate ONNO donor Schiff base derived from 3-formylsalicylic acid, ethylenediamine and 2-benzoylacetanilide

      Dinesh Kumar Arun Syamal Jaipal Lalit Kumar Sharma

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      Polystyrene-anchored Cu(II), Zn(II), Cd(II), Ni(II), Mn(II), MoO2(II), UO2(II), Fe(III) and Zr(IV), complexes of the unsymmetrical dibasic tetradentate ONNO donor Schiff base derived from the condensation of chloromethylated polystyrene, 3-formylsalicylic acid, ethylenediamine and 2-benzoylacetanilide (PS-LH2) has been synthesized. The polystyrene anchored complexes have the formulae: PS-LM (where M = Cu, Zn, Cd, Ni, MoO2, UO2), PS-LFeCl.DMF, PS-LMn.2DMF and PS-LZr(OH)2.DMF. The polystyrene-anchored coordination compounds have been characterized by elemental analysis, IR, reflectance, ESR and magnetic susceptibility measurements. The per cent reaction conversion of polystyrene anchored Schiff base to polystyrene supported coordination compounds lies between 28.98 and 85.9. The coordinated dimethylformamide is completely lost on heating the complexes. The shifts of the ν(C=N)(azomethine) and ν(C-O)(phenolic) stretches have been monitored in order to find out the donor sites of the ligands. The Cu(II) complex is paramagnetic with square planar structure; the Ni(II) complex is diamagnetic with square planar structure; the Zn(II) and Cd(II) complexes are diamagnetic and have tetrahedral structure; the Mn(II) and Fe(III) complexes are paramagnetic and have octahedral structure; the MoO2(II) and UO2(II) complexes are diamagnetic and have octahedral structure and the Zr(IV) complexes are diamagnetic and have pentagonal bipyramidal structure.

    • Generation of serine/threonine check points in HN(C)N spectra

      Dinesh Kumar Jeetender Chugh Ramakrishna V Hosur

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      We describe here a simple modification of the HN(C)N experiment for the generation of serine/threonine check points in the three-dimensional experiment. The various `triplet of residue’ specific peak patterns in the spectra are documented for ease of analysis and sequential backbone resonance assignment. The performance of this experiment, referred to as HN(C)N-ST, is demonstrated using two proteins, one properly folded and the other completely denatured. It is noteworthy that, even in the denatured protein, where spectral dispersions are rather poor, about 90% of the sequential connectivities through the chain could be established from this single experiment. This would have great implications for structural genomics efforts.

    • Crystallization of organically templated phosphomolybdate cluster-based solids from aqueous solution

      Minakshi Asnani Dinesh Kumar T Duraisamy Arunachalam Ramanan

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      The paper reports the synthesis and structural characterization of several organic-inorganic solids involving phosphomolybdate clusters. The Strandberg-type {P2Mo$^{\text{VI}}_{5}$O23} and the lower-valent {P4Mo$^{V}_{6$O31} cluster based solids were isolated in the presence of 𝑒𝑛 (ethylenediamine) by controlling pH of the reaction medium. The lower-valent cluster invariably requires the presence of a suitable metal cation for further stabilization. A detailed investigation of the system was carried out where three different weak acids viz. oxalic acid, succinic acid and glycine were used in the entire pH range (1-12). Our results establish that the organic amine (𝑒𝑛) is alone capable of reducing the molybdenum core in the absence of an organic acid at a suitable pH. Hence, pH of the reaction medium combined with suitable temperature favours the formation of lower-valent phosphomolybdate cluster. Higher pH favours the precipitation of a new sodium hydrogen phosphate.

    • Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency


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      We present a Resolution of Identity and Cholesky Decomposition Based Implementation of EOMMP2 approximation. The RI and CD based EOM-MP2 shows significant speed-up and less storage requirement than the conventional canonical version and can be applied to very large systems. The newalgorithm used for this implementation eliminates the most storage requiring four-index quantities resulting in the decrease of storage requirement, reduction in I/O penalties and improved parallel performance, at the expense of more floating point operations. Therefore, the speed-up compared to conventional EOM-MP2 method is more prominent in case of EA, EE and SF case where the storage bottleneck is significant than the EOM-IP-MP2 method, where thestorage requirement is significantly less. However, the RI/CD based EOM-IP-MP2 can be coupled with frozen natural orbitals to gain further speed-up.

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