• KULLAIAH BYRAPPA

      Articles written in Journal of Chemical Sciences

    • Quantitative analysis of intermolecular interactions in 2,2’-((4-bromophenyl)methylene)bis(3-hydroxy-5,5- dimethylcyclohex-2-en-1-one): insights from crystal structure, PIXEL, Hirshfeld surfaces and QTAIM analysis

      SUBBIAH THAMOTHARAN JAGATHEESWARAN KOTHANDAPANI SUBRAMANIAPILLAI SELVA GANESAN NATARAJAN S VENKATARAMANAN SHANKAR MADAN KUMAR KULLAIAH BYRAPPA JUDITH PERCINO FERNANDO ROBLES

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      The crystallographic study of 2,2’-((4-bromophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) reveals that the compound crystallizes in the centrosymmetric space group P21/c. In the solid state, the structure of the title compound exhibits two strong intramolecular O−H· · · O hydrogen bonding interactions. Further, molecules of the title compound are self-assembled by weak intermolecular C−H· · ·O, π · · · π and H· · · H and C−H· · · Br contacts. Various intermolecular interaction that exist in the crystal structure and theirenergetics are quantified using PIXEL, DFT and QTAIM analyses. Six different motifs are identified from the PIXEL calculation. Lattice energy calculation suggests that the dispersion energy has the highest contribution for the crystal formation. The relative contributions of various intermolecular contacts in the title compound and its closely related analogs are evaluated using Hirshfeld surface analysis and the decomposed fingerprint plots. The common packing features exist between the title compound and its related analogs are identified.The quantitative molecular electrostatic potential surface diagram depicts the potential binding sites which are in good agreement with the crystal structure of the title compound. The structures of title compound in gas and solvent phases are compared with the experimental structure and reveals that they are superimposed very well. The vibrational modes of the monomer and four most stabilized dimers are characterized using both the experimental and DFT calculations. The UV-Vis spectrum is calculated using time dependent-DFT (TD-DFT) method and compared with experimental spectrum. The results indicate that the calculated energy of absorbance and oscillator strength correlate well with the experimental data.

    • Polymorph of trans-dichlorotetrakis(pyridine-N)ruthenium(II) influenced by a dihydrazone: crystal structure, spectral, Hirshfeld surfaces, antimicrobial, toxicity and in silico docking studies

      DEBAJANI BASUMATARY MADAN KUMAR SHANKAR KULLAIAH BYRAPPA KANDARPA KUMAR SAIKIA AJAZ AHMAD DAR VEDANT VIKROM BORAH PRANJIT SARMA PRANAMI MAHANTA MRITUNJAYA ASTHANA NAMRATHA KEERTHIRAJ

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      Many reports describe the influence of additives or impurities on the physicochemical properties of crystals. On having obtained trans-[RuCl2(C5H5N)4] as brown, needle-shaped crystals contrary to red ororange-red blocks reported previously, we herein revisit its study. This complex was obtained from the filtrate of an ensuing reaction mixture of RuCl3.3H2O, bis(2-hydroxy-l-naphthaldehyde)adipoyldihydrazone (npahH4) and pyridine in methanol. Findings from X-ray crystallographic data and spectra of IR, UV-Visible,1H and 13C NMR along with other analytical studies of the complex are presented here. A comparative study with previously reported crystal forms was performed to understand the accompanying molecular structuraldifferences in the physical (shape, size and color) morphological alteration. Further probing into molecular dynamics, the molecular interactions were analyzed and quantified using computational methods. The symmetry of intermolecular interaction in C—H_Cl is different from earlier reported crystal forms. The intercontact H_H showed a major contribution (62.9%) for Hirshfeld surfaces. Also, we report antibacterial activity of the complex against methicillin-resistant Staphylococcus aureus followed by the in silico docking study that revealed its interaction with the residue Glu58 of ATPase subunit of S. aureus GyrB. Additional studies on its toxicity using rat models revealed this complex as non-toxic to animals

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