TY - JOUR AU - Szalontai, Gábor TI - Exchange-modified DOSY experiments. the use of chiral solvating agents and lanthanide shift reagents as matrices JF - NEW JOURNAL OF CHEMISTRY J2 - NEW J CHEM VL - 45 PY - 2021 IS - 31 SP - 13785 EP - 13795 PG - 11 SN - 1144-0546 DO - 10.1039/D1NJ01920A UR - https://m2.mtmt.hu/api/publication/32766877 ID - 32766877 N1 - Export Date: 18 November 2022 CODEN: NJCHE LA - English DB - MTMT ER - TY - JOUR AU - Perić, Berislav AU - Juraj, Natalija Pantalon AU - Szalontai, Gábor AU - Veličković, Suzana R. AU - Veljković, Filip M. AU - Vikić-Topić, Dražen AU - Kirin, Srećko I. TI - A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines JF - JOURNAL OF MOLECULAR STRUCTURE J2 - J MOL STRUCT VL - 1234 PY - 2021 SN - 0022-2860 DO - 10.1016/j.molstruc.2021.130157 UR - https://m2.mtmt.hu/api/publication/32059641 ID - 32059641 N1 - Ruđer Bošković Institute, Bijenička cesta 54, Zagreb, HR-10000, Croatia NMR Laboratory, University of Pannonia, Egyetem utca 10, Veszprém, H-8201, Hungary Department of Physical Chemistry, “VINČA” Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Mike Petrovića Alasa 12-14, Belgrade, RS-11000, Serbia Department of Natural and Health Studies, Juraj Dobrila University of Pula, Zagrebačka 30, Pula, HR-52100, Croatia Cited By :2 Export Date: 18 November 2022 CODEN: JMOSB Correspondence Address: Perić, B.; Ruđer Bošković Institute, Croatia; email: berislav.peric@irb.hr LA - English DB - MTMT ER - TY - JOUR AU - Szalontai, Gábor TI - Solution state structure and equilibria of lanthanide (fod) 3 complexes revisited: A 1 H, 13 C and 19 F nuclear magnetic resonance study of Eu(fod) 3 JF - MAGNETIC RESONANCE IN CHEMISTRY J2 - MAGN RESON CHEM VL - 59 PY - 2021 IS - 8 SP - 815 EP - 824 PG - 10 SN - 0749-1581 DO - 10.1002/mrc.5151 UR - https://m2.mtmt.hu/api/publication/31937072 ID - 31937072 N1 - WoS:hiba:000631278600001 2022-06-15 09:57 kötet nem egyezik, cikkazonosító nem egyezik LA - English DB - MTMT ER - TY - JOUR AU - Urbán, Béla AU - Szalontai, Gábor AU - Papp, Máté AU - Fehér, Csaba AU - Bényei, Attila Csaba AU - Skodáné Földes, Rita TI - Characterization of the ionic liquid obtained by chlorosulfonation of 1-methylimidazole: 1-methyl-3-sulfonic acid imidazolium chloride, 1-methylimidazolium chlorosulfate or a zwitterionic salt? JF - JOURNAL OF MOLECULAR LIQUIDS J2 - J MOL LIQ VL - 326 PY - 2021 PG - 9 SN - 0167-7322 DO - 10.1016/j.molliq.2021.115276 UR - https://m2.mtmt.hu/api/publication/31819415 ID - 31819415 N1 - cited By 3 AB - A great number of organic reactions catalyzed by the ionic liquid product of chlorosulfonation of 1-methylimidazole have been reported recently. At the same time controversial assumptions have appeared on the real structure of the catalyst. In the present report the primarily formed chlorosulfonation product is proved to be 1-methylimidazolium chlorosulfate ([HMim]+[SO3Cl]−) instead of 1-methyl-3-sulfonic acid imidazolium chloride, reported previously. The former structure is confirmed by X-ray crystallography and NMR spectroscopy, including 1H-, 13C-, 17O- and 15N–1H HSQC measurements. 1H and 17O NMR experiments support fast hydrolysis of [HMim] [SO3Cl] resulting in the formation of [HMim][HSO4] in the presence of traces of water. LA - English DB - MTMT ER - TY - JOUR AU - Perić, Berislav AU - Szalontai, Gábor AU - Borovina, Mladen AU - Vikić-Topić, Dražen AU - Kirin, Srećko I. TI - Symmetry breaking in the solid state of 9,10-anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy JF - JOURNAL OF MOLECULAR STRUCTURE J2 - J MOL STRUCT VL - 1221 PY - 2020 SN - 0022-2860 DO - 10.1016/j.molstruc.2020.128834 UR - https://m2.mtmt.hu/api/publication/33090150 ID - 33090150 N1 - Ruđer Bošković Institute, Bijenička cesta 54, Zagreb, HR-10000, Croatia NMR Laboratory, University of Pannonia, Egyetem utca 10, Veszprém, H-8201, Hungary Department of Natural and Health Studies, Juraj Dobrila University of Pula, Zagrebačka 30, Pula, 52100, Croatia Cited By :1 Export Date: 18 November 2022 CODEN: JMOSB Correspondence Address: Perić, B.; Ruđer Bošković Institute, Bijenička cesta 54, Croatia; email: berislav.peric@irb.hr Correspondence Address: Kirin, S.I.; Ruđer Bošković Institute, Bijenička cesta 54, Croatia LA - English DB - MTMT ER - TY - JOUR AU - Vusak, Darko AU - Pejic, Jelena AU - Jurkovic, Mia AU - Szalontai, Gábor AU - Sabolovic, Jasmina TI - Coordination polymers of paramagnetic bis(leucinato)copper(II) diastereomers: experimental and computational study of the stereoisomerism and conformations JF - CRYSTENGCOMM J2 - CRYSTENGCOMM VL - 22 PY - 2020 IS - 34 SP - 5587 EP - 5600 PG - 14 SN - 1466-8033 DO - 10.1039/d0ce00585a UR - https://m2.mtmt.hu/api/publication/31698543 ID - 31698543 N1 - Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, Zagreb, HR-10000, Croatia Institute for Medical Research and Occupational Health, Ksaverska Cesta 2, Zagreb, HR-10000, Croatia Nmr Laboratory, Institute of Chemistry, Faculty of Engineering, University of Pannonia, Egyetem Utca 10, Veszprem, H-8201, Hungary Cited By :1 Export Date: 12 September 2022 CODEN: CRECF Correspondence Address: Sabolovic, J.; Institute for Medical Research and Occupational Health, Ksaverska Cesta 2, Croatia; email: jasmina.sabolovic@imi.hr AB - This paper demonstrates the utility of joint applications of X-ray diffraction, solid state (ss) NMR, density functional theory (DFT) and molecular mechanics (MM) calculations for the determination of the stereochemistry of paramagnetic bis(aminoacidato)copper(II) compounds. Solution-based and mechanochemical syntheses of trans-bis(leucinato)copper(II) [Cu(Leu)2] with L- and DL-leucine using different solvents always resulted in the same two-dimensional coordination polymers of the LL (previously reported in the literature) and DL diastereomers. The X-ray crystal and molecular structure of trans-catena[(mu-D-leucinato)(mu-L-leucinato)copper(II)] (space group C2) has symmetry unrelated D- and L-leucine side-chain conformations. An asymmetrical copper(II) DL-amino acid complex has not been observed so far in a non-centrosymmetric space group. Both LL and DL trans-[Cu(Leu)(2)] crystals have similar intermolecular bonding. The X-ray powder diffraction and magic-angle spinning (MAS) ssNMR information available from the polycrystalline bulk phase of the two compounds agree with their single-crystal results. Besides, the H-2 MAS ssNMR spectrum of the polycrystalline sample synthesized using DL-leucine showed weak signals which were ascribed to a small amount of the LL (DD) stereoisomers. DFT calculations of the Fermi-contact contributions aided the C-13 and H-2 NMR spectral assignments. DFT conformational analyses of the LL and DL isomers revealed two Leu side-chain conformations as the energetically favorable ones in the gas phase and aqueous solution. These are exactly the conformations whose combinations occur in the observed crystal structures. Similar MM potential energies of LL and DL trans-[Cu(Leu)(2)] in the crystal lattices suggest that crystallization of DL over LL (DD) diastereomers should be attributed to kinetic rather than thermodynamic effects. LA - English DB - MTMT ER - TY - JOUR AU - Szalontai, Gábor TI - 1H NMR linewidths of small organic guest molecules physisorbed on different mesoporous silicas JF - JOURNAL OF MOLECULAR STRUCTURE J2 - J MOL STRUCT VL - 1205 PY - 2019 SN - 0022-2860 DO - 10.1016/j.molstruc.2019.127646 UR - https://m2.mtmt.hu/api/publication/31031329 ID - 31031329 N1 - Cited By :2 Export Date: 18 November 2022 CODEN: JMOSB LA - English DB - MTMT ER - TY - JOUR AU - Pejic, Jelena AU - Vusak, Darko AU - Szalontai, Gábor AU - Prugovecki, Biserka AU - Mrvos-Sermek, Draginja AU - Matkovic-Calogovic, Dubravka AU - Sabolovic, Jasmina TI - Disorder at the Chiral C-alpha Center and Room-Temperature Solid-State cis-trans Isomerization; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo,L-Isoleucine JF - CRYSTAL GROWTH & DESIGN J2 - CRYST GROWTH DES VL - 18 PY - 2018 IS - 9 SP - 5138 EP - 5154 PG - 17 SN - 1528-7483 DO - 10.1021/acs.cgd.8b00589 UR - https://m2.mtmt.hu/api/publication/30494702 ID - 30494702 AB - Four new complexes of copper(II) with D-allo,L-isoleucine were prepared by solution and mechanochemical synthesis: three complexes of aqua cis isomers, cis-[Cu(D-allo-Ile)(2)(H2O)] (2), cis-[Cu(D-allo-Ile)(L-Ile)(H2O)](0.7)[Cu(L-Ile)(2)(H2O)](0.3 )(3), cis-[Cu(D-allo-Ile)(2)(H2O)](0.75)[Cu(D-allo-Ile)(L-Ile)(H2O)](0.25) (4), and anhydrous trans-[Cu(D-allo-Ile)(L-Ile)] (5). The previously characterized orthorhombic cis-[Cu(L-Ile)(2)(H2O)] (1a) cocrystallized with 3 and either 2 or 4, depending on the synthetic conditions. In 2, a disorder of the side chain was found, while 3 and 4 had a rare positional disorder of two diastereomers, namely, D-allo-Ile and L-Ile, resulting in two positions of the C(alpha)chiral center in their crystal structures. The complexes were analyzed by X-ray diffraction methods, solid-state NMR spectroscopy, and density functional theory calculated( 13)C and H-1 Fermi contact shifts. Room- temperature solid-state cis-to-trans isomerization of Cu(D-al/o-Ile)(L-Ile) occurred by liquid-assisted grinding (LAG) of 3 with methanol, by aging in methanol vapor, and by soaking 3 in methanol. The latter was a fast process. The isomerization also happened in the 140-160 degrees C temperature interval. Reverse trans-to-cis isomerization occurred by LAG of 5 with water and very slowly by aging in water vapor. Low activation energy for the Cu(D-allo-Ile)(L-Ile) cis-trans isomerization in the solid state could explain why subtle changes in the experimental conditions affected the final product. LA - English DB - MTMT ER - TY - JOUR AU - Ayass, Wassim W AU - Fodor, Tamás AU - Farkas, Edit AU - Lin, Zhengguo AU - Qasim, Hafiz M AU - Bhattacharya, Saurav AU - Mougharbel, Ali S AU - Abdallah, Khaled AU - Ullrich, Matthias S AU - Zaib, Sumera AU - Iqbal, Jamshed AU - Harangi, Sándor AU - Szalontai, Gábor AU - Bányai, István AU - Zékány, László Pál AU - Tóth, Imre AU - Kortz, Ulrich TI - Dithallium(III)-Containing 30-Tungsto-4-phosphate, [Tl2Na2(H2O)2(P2W15O56)2]16–: Synthesis, Structural Characterization, and Biological Studies JF - INORGANIC CHEMISTRY J2 - INORG CHEM VL - 57 PY - 2018 IS - 12 SP - 7168 EP - 7179 PG - 12 SN - 0020-1669 DO - 10.1021/acs.inorgchem.8b00878 UR - https://m2.mtmt.hu/api/publication/3382937 ID - 3382937 N1 - Funding Agency and Grant Number: German Research CouncilGerman Research Foundation (DFG) [DFG KO-2288/20-1]; Jacobs Univ.; CMST COST Action [CM1203]; DAADDeutscher Akademischer Austausch Dienst (DAAD); EUEuropean Union (EU); European Regional Development FundEuropean Union (EU) [GINOP-2.3.2.-15-2016-00008]; National Science Fund, Hungary [K109558]; Organization for the Prohibition of Chemical Weapons, The Hague, The NetherlandsNetherlands Government [20-3733/NRPU/RD/14/520]; Higher Education Commission of PakistanHigher Education Commission of Pakistan [20-3733/NRPU/RD/14/520] Funding text: U.K. thanks the German Research Council (DFG KO-2288/20-1), Jacobs Univ., and CMST COST Action CM1203 (PoCheMoN) for support. W.W.A. thanks DAAD for a doctoral fellowship allowing him to pursue Ph.D. studies at Jacobs Univ., Germany. We also acknowledge L. Yassine for her assistance in the design of the TOC graphic. The research in Hungary was supported by the EU and cofinanced by the European Regional Development Fund under the project GINOP-2.3.2.-15-2016-00008 (I.T., I.B., E.F., T.F, S.H., and L.Z.). I.B. gratefully acknowledges the financial support for this research by the National Science Fund, Hungary (K109558). S.H. is grateful to Agilent Technologies, Novo-Lab Ltd. (Hungary) for providing the ICP-OES 5100 SVDV and 240FS AA. J.I. thanks the Organization for the Prohibition of Chemical Weapons, The Hague, The Netherlands, and the Higher Education Commission of Pakistan for the financial support through Project No. 20-3733/NRPU/R&D/14/520. AB - Here we report on the synthesis and structural characterization of the dithallium(III)-containing 30-tungsto-4-phosphate [Tl2Na2(H2O)2{P2W15O56}2]16– (1) by a multitude of solid-state and solution techniques. Polyanion 1 comprises two octahedrally coordinated Tl3+ ions sandwiched between two trilacunary {P2W15} Wells–Dawson fragments and represents only the second structurally characterized, discrete thallium-containing polyoxometalate to date. The two outer positions of the central rhombus are occupied by sodium ions. The title polyanion is solution-stable as shown by 31P and 203/205Tl NMR. This was also supported by Tl NMR spectra simulations including several spin systems of isotopologues with half-spin nuclei (203Tl, 205Tl, 31P, 183W). 23Na NMR showed a time-averaged signal of the Na+ counter cations and the structurally bonded Na+ ions. 203/205Tl NMR spectra also showed a minor signal tentatively attributed to the trithallium-containing derivative [Tl3Na(H2O)2(P2W15O56)2]14–, which could also be identified in the solid state by single-crystal X-ray diffraction. The bioactivity of polyanion 1 was also tested against bacteria and Leishmania. LA - English DB - MTMT ER - TY - JOUR AU - Szalontai, Gábor AU - Csonka, R AU - Kaizer, József AU - Bombicz, Petra AU - Sabolović, J TI - 2H magic-angle spinning NMR and powder diffraction study of deuterated paramagnetic copper(II) glycinato complexes. Information on crystallographic symmetries, stereo-isomerism, and molecular mobility available from ssNMR spectra JF - INORGANICA CHIMICA ACTA J2 - INORG CHIM ACTA VL - 472 ET - 0 PY - 2018 SP - 320 EP - 329 PG - 10 SN - 0020-1693 DO - 10.1016/j.ica.2017.05.071 UR - https://m2.mtmt.hu/api/publication/3270191 ID - 3270191 LA - English DB - MTMT ER -