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  • 1.
    Arora, Kapildev K.
    et al.
    Solid State & Supramolecular Structural Chemistry Unit, Division of Organic Chemistry, National Chemical Laboratory.
    Talwelkarshimpi, Mayura
    Solid State & Supramolecular Structural Chemistry Unit, Division of Organic Chemistry, National Chemical Laboratory.
    Pedireddi, V.R.
    Solid State & Supramolecular Structural Chemistry Unit, Division of Organic Chemistry, National Chemical Laboratory.
    Supramolecular synthesis of some molecular adducts of 4,4′-bipyridine N,N′-dioxide2009In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 33, no 1, p. 57-63Article in journal (Refereed)
    Abstract [en]

    Molecular adducts (1a–1e) of 4,4′-bipyridine N,N′-dioxide, 1, respectively with cyanuric acid, trithiocyanuric acid, 1,3,5-trihydroxybenzene (phloroglucinol), 1,3-dihydroxybenzene (resorcinol) and 1,2,4,5-benzenetetracarboxylic acid have been reported. The major interactions observed in the structures 1a–1e are N–H⋯O, N–H⋯S, O–H⋯O and C–H⋯O, in the form of homomeric and heteromeric patterns of the constituents, either as a single or cyclic hydrogen-bonded motifs. While in the adduct 1a, both homomeric and heteromeric units of both the constituents were observed, no heteromeric interactions were observed in 1b and 1c. In addition, in 1b, homomeric aggregation of molecules of 1 occurred in association with water molecules. However, while heteromeric interactions prevail between the constituents in 1d and 1e, only one of the co-crystallizing species gave homomeric interactions (4,4′-bipyridine N,N′-dioxide in 1d; 1,2,4,5-benzenetetracarboxylic acid in 1e). Further, in either type of the patterns, the cyclic motifs are formed as a pair-wise hydrogen bonds comprising of strong and weak hydrogen bonds (N–H⋯O/C–H⋯O or O–H⋯O/C–H⋯O). In three-dimensions, the ensembles of molecules yield planar sheets, ladders and pseudorotaxane type assemblies

  • 2.
    Talwelkarshimpi, Mayura
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
    Pedireddi, V.R.
    School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
    –B(OH)2 versus –OH in supramolecular synthesis: molecular complexes of 4-hydroxyphenylboronic acid with aza-donor compounds2010In: Tetrahedron Letters, ISSN 0040-4039, E-ISSN 1359-8562, Vol. 51, no 52, p. 6901-6905Article in journal (Refereed)
    Abstract [en]

    –B(OH)2 moiety forms interactions with aza-donor compounds as much as –OH does, as derived from the supramolecular assemblies of 4-hydroxyphenylboronic acid with aza-donor compounds demonstrating for the first time, a comparative study of –B(OH)2 versus –OH.

  • 3.
    TalwelkarShimpi, Mayura
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Giri, Lopamudra
    School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
    Pedireddi, V. R.
    School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
    Some Hydrated Molecular Complexes of 4-Cyanophenylboronic acid: Significanceof Water in the Structure Stabilization by Theoretical Investigations2017Conference paper (Other academic)
  • 4.
    Talwelkarshimpi, Mayura
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Giri, Lopamudra
    Solid State & Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar.
    Pedireddi, Venkateswara R.
    Solid State & Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar.
    Some hydrated molecular complexes of 4-cyanophenylboronic acid: Significance of water in the structure stabilization by theoretical investigation2017In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 12, p. 6247-6254Article in journal (Refereed)
    Abstract [en]

    Molecular complexes 1a – 1c, of 4-cyanophenylboronic acid, 1, with N-donor compounds, 4,4'-bipyridine (a), 1,2-bis(4-pyridyl)ethene (b) and melamine (c), respectively, have been prepared, in the form of single crystals, by slow solvent evaporation method. Three-dimensional structures of all the complexes have been determined by X-ray diffraction technique. All the complexes 1a – 1c were noted to be crystallized as hydrates. Variations in the patterns of intermolecular interactions amongst the complexes and also the geometrical features of 1 have been analysed comparing with the features found in the native structure of 1 by determining its crystal structure also. -B(OH)2 moiety in the native form of 1 and also in the molecular complexes, 1a – 1c, adopts syn - anti conformation. Further, calculations were performed, using DFT-D3 method, to rationalize the propensity of formation of hydrate structures and to deliberate the observed structural features with respect to the strength of the intermolecular interactions, for instance, hydrogen bonds.

  • 5.
    Talwelkarshimpi, Mayura
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Giri, Lopamudra
    Solid State and Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
    Pedireddi, V.R.
    Solid State and Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
    Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids2016In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 6, no 49, p. 43060-43068Article in journal (Refereed)
    Abstract [en]

    Molecular complexes of the active pharmaceutical ingredient (API) theophylline, 1 with 4-halophenylboronic acids [4-chlorophenylboronic acid (a), 4-bromophenylboronic acid (b), 4-iodophenylboronic acid (c)], 4-hydroxyphenylboronic acid (d) and 1,4-phenylene-bis-boronic acid (e) have been reported. The complexes were characterized and analysed using the intensity data obtained by X-ray diffraction techniques. All the halo substituted boronic acid complexes are found to be isostructural (1.a, 1.b and 1.c) irrespective of the variations in size and electronegativity of halogen atoms while complexes with non-halogenated boronic acids, 1.d and 1.e, show distinctly different features between themselves as well as with that of 1.a–c, both in two and three-dimensional arrangements. Complexes 1.a–c are noted to be crystallized in the form of sheet structures, which are stacked in three dimensional arrangements, while channels and square grid networks are observed in 1.d and 1.e, respectively. Further the homomeric and heteromeric interactions which occur in the complexes have been analysed by a DFT-D3 method

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