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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. George, Sumod
    et al.
    Nangia, Ashwini
    University of Hyderabad, School of Chemistry.
    Bagieu-Beucher, Muriel
    Laboratorie de Cristallographie associé à l'Université Joseph Fourier, CNRS.
    Masse, Rene
    Laboratorie de Cristallographie associé à l'Université Joseph Fourier, CNRS.
    Nicoud, Jean-François
    Institut de Physique et Chemie des Mateériaux de Strasbourg, CNRS et Université Louis Pasteur, Groupe de Matériaux Organiques.
    Crystal engineering of two-dimensional polar layer structures: hydrogen bond networks in some N-meta-phenylpyrimidinones2003In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 27, no 3, p. 568-576Article in journal (Refereed)
    Abstract [en]

    n a recent paper (New J. Chem., 2001, 25, 1520), we have analysed crystal structures of some N-aryl pyrimidinones. Based on the occurrence of two-dimensional layers in six out of nine crystals, we proposed that self-assembly in these structures might be analysed in terms of the stacking of 2D hydrogen-bonded layers. We show herein that meta-substituted phenyl pyrimidinones (Br, I, F, NO2, Me, OMe) have an overwhelming preference for the 2D polar arrangement, namely the parallel alignment of 1D chains within a layer. The molecules are arranged in chains mediated by C-HO hydrogen bonds and such motifs are connected via C-HO and C-Hhalogen interactions in the lateral direction. A notable feature in these structures is that chains of dipolar molecules align in a parallel fashion to produce polar layers. The preference for 2D polarity is explained by the shape of the aryl pyrimidinone molecule and the geometry of interactions between hydrogen bonding functional groups (C-H donors, O/halogen acceptors). However, the polar layers stack in an anti-parallel manner and the crystal structures are centrosymmetric. The task of controlling parallel stacking of polar domains in the 3D crystal is a continuing challenge in our studies.

  • 3. George, Sumod
    et al.
    Nangia, Ashwini
    University of Hyderabad, School of Chemistry.
    Muthuraman, Meiyappan
    Laboratorie de Cristallographie associé à l'Université Joseph Fourier, CNRS.
    Bagieu-Beucher, Muriel
    Laboratorie de Cristallographie associé à l'Université Joseph Fourier, CNRS.
    Masse, René
    Laboratorie de Cristallographie associé à l'Université Joseph Fourier, CNRS.
    Nicoud, Jean-François
    Institut de Physique et Chemie des Mateériaux de Strasbourg, CNRS et Université Louis Pasteur, Groupe de Matériaux Organiques.
    Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3 adducts with a C-HO supramolecular synton: Implications for non-linear optics2001In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 25, no 12, p. 1520-1527Article in journal (Refereed)
    Abstract [en]

    In a previous crystallographic study of some N-arylpyrimidinones 1, we noted that: (1) C-HO hydrogen bonds connect molecules in a linear array; (2) the charge transfer axis of the chromophore is aligned with the main symmetry operator of point groups 2 or m at ca. 57°, a value that is close to the ideal angle of 54.74°; (3) the methyl and chloro derivatives are isostructural. In this paper, we report the characterisation of chloride and nitrate salt adducts of 1 by X-ray diffraction and the analysis of their packing motifs. Recurrence of the same C-HO supramolecular synthon in three neutral and five HCl and HNO3 adducts of 1 signifies the robustness of this weak hydrogen bond. The occurrence of a mirror plane m in a family of eight crystal structures (four Pnma, two P21/m, one Pbcm, and one Pmn21) is unusual because this symmetry operation is generally avoided due to close packing considerations. Ab initio calculations show that the bisected phenyl conformation present in these crystal structures is the most stable conformation of the pyrimidinone molecule. The presence of aryl and pyrimidinone chromophores in 1, the correct alignment of the aromatic ring in the crystal and the occurrence of 2D polar layers in some crystal structures are favourable factors for non-linear optical applications. However, a strategy for the crystallisation of these achiral molecules in non-centrosymmetric space groups is yet to be achieved. This crystal engineering study simplifies the challenge of complete 3D structural control into a modular 2D+1D problem

  • 4.
    Sarmad, Shokat
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.
    Xie, Yujiao
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.
    Mikkola, Jyri-Pekka
    Technical Chemistry, Department of Chemistry, Chemical-Biological Centre, Umeå University.
    Ji, Xiaoyan
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.
    Screening of Deep Eutectic Solvents (DESs) as green CO2 sorbents: from solubility to viscosity2017In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 41, no 1, p. 290-301Article in journal (Refereed)
    Abstract [en]

    Deep eutectic solvents (DESs) as ionic liquid (IL) analogues show great potential for CO2 capture. They exhibit favorable solvent properties and are considered to be economical alternatives to conventional ILs. In this study, we prepare 35 DESs and screen them in terms of their CO2 solubility and viscosity, both crucial factors to be considered when designing efficient CO2 sorbents. The influence of salt and HBD type and structure, as well their molar ratio on the CO2 solubility and viscosity of the DESs is investigated. The viscosity and CO2 solubility of the DESs are compared with those of other DESs and conventional ILs. 15 DESs, which exhibit comparable CO2 absorption capacity to choline chloride-urea DESs, glycerol DESs and fluorinated ILs, are chosen as the promising ones. The viscosities of the selected DESs are below 200 mPa s and are lower than those of choline chloride-based DESs. Since the viscosity of the DESs is relatively high, on a par with those of conventional ILs, the effect of water as a co-solvent is investigated in order to decrease the viscosity. The addition of water to the glycerol-based DESs improves the kinetics of absorption by decreasing the viscosity, thus increasing the CO2 absorption capacity. Dry or aqueous DESs that demonstrate a high sorption capacity and low viscosity are chosen for additional analysis and characterization, and further functionalization will be carried out in the future to improve their sorption capacityy

  • 5.
    Scrivanti, Alberto
    et al.
    Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Via Torino 155, 30172 Mestre (VE), Italy .
    Bortoluzzi, Marco
    Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Via Torino 155, 30172 Mestre (VE), Italy .
    Morandini, Andrea
    Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Via Torino 155, 30172 Mestre (VE), Italy .
    Dolmella, Alessandro
    Dipartimento di Scienze del Farmaco Università di Padova, via Marzolo 5, 35131 Padova, Italy.
    Enrichi, Francesco
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Museo Storico della Fisica e Centro Studi e Ricerche Enrico Fermi, Piazza del Viminale 1, 00184 Roma, Italy .
    Mazzaro, Raffaello
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Vomiero, Alberto
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Luminescent europium(III) complexes containing an electron rich 1,2,3-triazolyl-pyridyl ligand2018In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 42, no 13, p. 11064-11072Article in journal (Refereed)
    Abstract [en]

    An improved synthesis of the electron-rich N,N-chelating ligand, 2-(1-t-butyl-1H-1,2,3-triazol-4-yl)pyridine (L), has been developed by coupling t-butyl-azide with ethynylpyridine in the presence of a Cu(I) catalyst. L has been employed in the preparation of lanthanide coordination compounds having formulae [Ln(κ2-NO3)3L2] and [Eu(dbm)3L] (Ln = Eu, Tb; dbm = dibenzoylmethanate). The molecular structure of [Eu(dbm)3L] has been determined by X-ray diffraction studies. All the new complexes exhibit good photoluminescence properties and [Eu(dbm)3L] has been successfully used as the dopant for the preparation of luminescent plastic materials.

  • 6.
    Trublet, Mylène
    et al.
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
    Rusanova-Naydenova, Daniela
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
    Antzutkin, Oleg N
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering. Department of Physics, Warwick University, CV47AL, UK.
    Correction: Revisiting syntheses of Ti(IV)/H2PO4–HPO4functional ion-exchangers, properties and features2018In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 42, no 2, p. 1521-Article in journal (Refereed)
    Abstract [en]

    Correction for ‘Revisiting syntheses of Ti(IV)/H2PO4–HPO4 functional ion-exchangers, properties and features’ by Mylène Trublet et al., New J. Chem., 2017, DOI: 10.1039/c7nj03065g.

  • 7.
    Trublet, Mylène
    et al.
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
    Rusanova-Naydenova, Daniela
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
    Antzutkin, Oleg N
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering. Department of Physics, Warwick University, CV47AL, UK.
    Revisiting syntheses of Ti(IV)/H2PO4–HPO4functional ion-exchangers, properties and features2018In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 42, no 2, p. 838-845Article in journal (Refereed)
    Abstract [en]

    Amorphous titanium phosphate ion-exchangers are often of a “mixed type”, i.e., they contain a mixture of –HPO4 and –H2PO4 active groups. Their synthesis requires careful handling to obtain the same proportion of active units and sorption characteristics. This article focuses on the influence of titanium sources and post-synthetic treatments on the uniform synthesis of amorphous TiP1 (TiO(OH)(H2PO4)·H2O). It also describes a mild and straightforward method for obtaining crystalline α-TiP (Ti(HPO4)2·H2O). Amorphous TiP1 was successfully synthesized using five sources of titanium providing that the content of titanium and H2SO4 in the primary solution was 60–110 g L−1 and 400 ± 50 g L−1, respectively. Observations revealed that organic and inorganic acids could also be comparably used in post-synthetic treatments to protonate the phosphate groups into –H2PO4 units. The Na+ uptake (up to 7.2 meq g−1) and ion-exchange capacities towards divalent ions (up to 3.8 meq g−1) of all the TiP1-type sorbents studied are among the highest reported for TiP systems. Despite differences in the surface characteristics, the TiP1 materials synthesized in this study displayed comparable sorption properties, supporting the fact that chemisorption is the governing factor behind the sorption processes. Crystalline α-TiP is obtained under similar mild synthesis conditions when the P2O5 : TiO2 molar ratio is greater than 1 : 1, regardless of the titanium source. The possibility of using various types of TiOSO4 as a titanium source for TiP1 and α-TiP syntheses is emphasized and all reported data are re-considered from a synthetic perspective.

  • 8.
    Verma, Priya
    et al.
    Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India.
    Srivastava, Anubha
    Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India.
    Shukla, Anuradha
    Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India.
    Tandon, Poonam
    Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India.
    Shimpi, Manishkumar R.
    Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
    Vibrational spectra, hydrogen bonding interactions and chemical reactivity analysis of nicotinamide–citric acid cocrystals by an experimental and theoretical approach2019In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 43, no 40, p. 15956-15967Article in journal (Refereed)
    Abstract [en]

    Nicotinamide (NIC), also called vitamin B-3, is commonly known as a pellagra-preventive drug. Citric acid (CA) is a weak tribasic acid, generally used as a flavouring and chelating agent. Herein, a combined experimental and quantum chemical approach was adopted to study the structural properties and spectroscopic signatures of nicotinamide–citric acid (NIC–CA) cocrystals using monomer (2NIC + CA) and cluster (4NIC + CA) models. In the cluster model, two additional NIC molecules were attached to cover the nearest possible interactions to understand the complete molecular geometries and hydrogen bonding interactions present in the cocrystal. In addition to this, our strategy was to calculate and analyse the physicochemical properties of NIC and CA along with improved properties after NIC–CA cocrystal formation. The observed red shift in the stretching modes of CO and N–H of the NH2 groups of NIC and the CO and O–H groups of CA along with the elongation in bond lengths in the cluster model of NIC–CA indicated the presence of hydrogen bonding interactions as well as the formation of cocrystals. Moreover, natural bond orbital (NBO) analysis was performed to obtain information about the interactions that were responsible for the stability and formation of the NIC–CA cocrystal. The ‘quantum theory of atoms in molecules’ (QTAIM) calculations revealed that all the intra- and intermolecular hydrogen bonding interactions present in the NIC–CA (monomer) and NIC–CA (cluster) model were partially covalent in nature. The molecular electrostatic potential (MESP) map of NIC and CA shows that the carbonyl (CO) group and C–N of the pyridine ring in NIC are prone to electrophilic attack, and the hydroxyl (O–H) group of CA is prone to nucleophilic attack. The chemical reactivity parameters calculated using both models show that the NIC–CA cocrystal is more reactive and softer than NIC (API) and CA (co-former) since the band gap of the cocrystal is less than that of both NIC and CA.

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