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  • 1. Abrahamsson, Maria
    et al.
    Lundqvist, Maria J.
    Wolpher, Henriette
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Johansson, Olof
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Bergquist, Jonas
    Rasmussen, Torben
    Becker, Hans-Christian
    Hammarström, Leif
    Norrby, Per-Ola
    Åkermark, Björn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Persson, Petter
    Steric influence on the excited-state lifetimes of ruthenium complexes with bipyridyl-alkanylene-pyridyl ligands2008In: Inorganic Chemistry, ISSN 0020-1669, Vol. 47, no 9, p. 3540-3548Article in journal (Refereed)
  • 2.
    Ahlford, Katrin
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ekström, Jesper
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zaitsev, Alexey B.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ryberg, Per
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Adolfsson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid Derived Rhodium Complexes: On the Origin of Enantioselectivity and Enantioswitchability2009In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 15, no 42, p. 11197-11209Article in journal (Refereed)
    Abstract [en]

    Amino acid based thioamides, hydroxamic acids, and hydrazides have been evaluated as ligands in the rhodium-catalyzed asymmetric transfer hydrogenation of ketones in 2-propanol. Catalysts containing thioamide ligands derived from L-valine were found to selectively generate the product with an R configuration (95 % ee), whereas the corresponding L-valine-based hydroxamic acids or hydrazides facilitated the formation of the (S)-alcohols (97 and 91 % ee, respectively). The catalytic reduction was examined by performing a structure–activity correlation investigation with differently functionalized or substituted ligands and the results obtained indicate that the major difference between the thioamide and hydroxamic acid based catalysts is the coordination mode of the ligands. Kinetic experiments were performed and the rate constants for the reduction reactions were determined by using rhodium–arene catalysts derived from amino acid thioamide and hydroxamic acid ligands. The data obtained show that the thioamide-based catalyst systems demonstrate a pseudo-first-order dependence on the substrate, whereas pseudo-zero-order dependence was observed for the hydroxamic acid containing catalysts. Furthermore, the kinetic experiments revealed that the rate-limiting steps of the two catalytic systems differ. From the data obtained in the structure–activity correlation investigation and along with the kinetic investigation it was concluded that the enantioswitchable nature of the catalysts studied originates from different ligand coordination, which affects the rate-limiting step of the catalytic reduction reaction.

  • 3.
    Akhtar, Tashfeen
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Cumpstey, Ian
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Unusual synthesis of carbohydrate sec-sec ether-linked pseudodisaccharides2008In: Carbohydrate Research, ISSN 0008-6215, Vol. 343, no 12, p. 2094-2100Article in journal (Refereed)
  • 4.
    Aydin, Juhanes
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Kumar, K. Senthil
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Szabó, Kálmán J.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Palladium pincer complex-catalyzed condensation of sulfonimines and isocyanoacetate to imidazoline derivatives. Dependence of the stereoselectivity on the ligand effects2007In: Advanced Synthesis & Catalysis, ISSN 1615-4150, Vol. 349, no 17-18, p. 2585-2594Article in journal (Refereed)
  • 5. Berggren, Gustav
    et al.
    Kaynak, Filiz Betul
    Anderlund, Magnus F.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Åkermark, Björn
    Department of Organic Chemistry.
    Tetraethylammonium [12,12-diethyl-2,2,9,9-tetramethyl-1,4,7,10-tetraza-5,6-benzotridecane-3,8,11,13-tetra-one(4-)]oxidomanganate(V)2007In: Acta Crystallographica Section E, ISSN 1600-5368, Vol. E63, p. m2672-m2673Article in journal (Refereed)
  • 6.
    Cumpstey, Ian
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Bis(methyl 2,4,6-tri-O-acetyl-beta-D-allofuranosid-3-yl)sulfane2007In: Acta Crystallographica Section E, ISSN 1600-5368, Vol. E63, p. o4197-Article in journal (Refereed)
  • 7.
    Eriksson, Lars
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Widmalm, Göran
    Department of Organic Chemistry.
    Methyl 3-O-alpha-D-mannopyranosyl beta-D-glucopyranoside tetrahydrate2008In: Acta Crystallographica Section E, ISSN 1600-5368, Vol. E64, no 8, p. o1639-o1640Article in journal (Refereed)
  • 8.
    Färnbäck, Magnus
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Methyl 2-O-beta-L-fucopyranosyl alpha-D-glucopyranoside monohydrate: a synchrotron study2008In: Acta Crystallographica Section C, ISSN 0108-2701, Vol. 64, no 2, p. o31-o32Article in journal (Refereed)
  • 9.
    Färnbäck, Magnus
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Söderman, Peter
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-azido-alpha-D-galactopyranosyl-(1-2)-: [3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-glucopyranosyl-(1-3)]-4-O-benzoyl-alpha-L-rhamnopyranoside n-hexane 0.1-solvate2007In: Acta Crystallographica: Section E, Vol. E63, p. o1581-o1583Article in journal (Refereed)
  • 10. Gao, Weiming
    et al.
    Ekström, Jesper
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Liu, Jianhui
    Chen, Changneng
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Weng, Linhong
    Åkermark, Björn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Sun, Licheng
    Binuclear iron-sulfur complexes with bidentate phosphine ligands as active site models of Fe-hydrogenase and their catalytic proton reduction2007In: Inorganic Chemistry, ISSN 0020-1669, Vol. 46, no 6, p. 1981-1991Article in journal (Refereed)
  • 11.
    Ibrahem, Ismail
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Hammar, Peter
    Vesely, Jan
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Rios, Ramón
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Organocatalytic asymmetric hydrophosphination of alpha,beta-unsaturated aldehydes: Development, mechanism and DFT calculations2008In: Advanced Synthesis & Catalysis, ISSN 1615-4150, Vol. 350, no 11-12, p. 1875-1884Article in journal (Refereed)
  • 12.
    Ibrahem, Ismail
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Rios, Ramón
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Vesely, Jan
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Hammar, Peter
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Himo, Fahmi
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Enantioselective organocatalytic hydrophosphination of alpha,beta-unsaturated aldehydes2007In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 46, p. 4507-4510Article in journal (Refereed)
  • 13.
    Jansson, Jennie L. M.
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Maliniak, Arnold
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Conformational Dynamics of Oligosaccharides: NMR Techniques and Computer Simulations2006In: NMR Spectroscopy and Computer Modeling of Carbohydrates: Recent Advances / [ed] Johannes F. G Vliegenthar & Robert J. Woods, American Chemical Society (ACS), 2006, p. 20-39Chapter in book (Refereed)
    Abstract [en]

    NMR spectroscopy techniques in conjunction with molecular dynamics simulations facilitate description of conformation and dynamics of oligosaccharides in solution. Herein we describe approaches based on hetero-nuclear carbon-proton spin-spin coupling constants useful for assessing conformational preferences at the glycosidic linkage, exemplified for á-cyclodextrin. Furthermore, we utilize hetero-nuclear carbon-proton residual dipolar couplings together with molecular dynamics simulations in the analysis of the conformational dynamics of the milk oligosaccharide Lacto-N-neotetraose.

  • 14.
    Johansson, Mikael
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Purse, Byron W.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Terasak, Osamu
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Bäckvall, Jan-E.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Aerobic Oxidations Catalyzed by Zeolite-Encapsulated Cobalt Salophen2008In: Advanced Synthesis and Catalysis, ISSN 1615-4150, E-ISSN 1615-4169, Vol. 350, no 11-12, p. 1807-1815Article in journal (Refereed)
    Abstract [en]

    Cobalt salophen was encapsulated in a series of zeolites with a wide variation of the silicon-to-aluminium atomic ratio and with different cations. The zeolite-cobalt salophen catalysts were prepared using the “ship-in-a-bottle technique” where the complex was synthesized in the super cage of the zeolite and therefore locked into the pocket. The encapsulated catalysts were then tested in the aerobic oxidation of hydroquinone to p-benzoquinone; the best encapsulated catalyst was shown to be an efficient electron-transfer mediator in a palladium-catalyzed aerobic oxidative carbocyclization.

  • 15.
    Jonsson, K. Hanna M.
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Methyl 4-O-benzoyl-2,3-O-isopropylidene-a-L-rhamnopyranoside2006In: Acta Crystallographica Section C: Crystal Structure Communications, ISSN 0108-2701, E-ISSN 1600-5759, Vol. 62, no 8, p. o447-o449Article in journal (Refereed)
    Abstract [en]

    The title compound, C17H22O6, having an ester group at O4 of the hexopyranosyl sugar residue shows for the exo-cyclic C=O bond a conformation that is eclipsed to the C4-H4 bond. The two related torsion angles are denoted by syn and cis conformations. The q1 torsion angle (H4-C4-O4-C10) is indicated to have a similar conformation in solution as analyzed by NMR spectroscopy and a Karplus-type relationship.

  • 16.
    Landersjö, Clas
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Stevensson, Baltzar
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Eklund, Robert
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Östervall, Jennie
    Stockholm University, Faculty of Science, Department of Organic Chemistry. Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Maliniak, Arnold
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Söderman, Peter
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Molecular conformations of a disaccharide investigated using NMR spectroscopy2006In: Journal of Biomolecular NMR, ISSN 0925-2738, E-ISSN 1573-5001, Vol. 35, p. 89-101Article in journal (Refereed)
    Abstract [en]

    The molecular structure of -l-Rhap-(1→ 2)--l-Rhap-OMe has been investigated using conformation sensitive NMR parameters: cross-relaxation rates, scalar 3 J CH couplings and residual dipolar couplings obtained in a dilute liquid crystalline phase. The order matrices of the two sugar residues are different, which indicates that the molecule cannot exist in a single conformation. The conformational distribution function, , related to the two glycosidic linkage torsion angles and was constructed using the APME method, valid in the low orientational order limit. The APME approach is based on the additive potential (AP) and maximum entropy (ME) models. The analyses of the trajectories generated in molecular dynamics and Langevin dynamics (LD) computer simulations gave support to the distribution functions constructed from the experimental NMR parameters. It is shown that at least two conformational regions are populated on the Ramachandran map and that these regions exhibit very different molecular order. Electronic Supplementary Material  Supplementary material is available for this article at http://www.dx.doi.org/10.1007/s10858-006-9006-0 and is accessible for authorized users.

  • 17.
    Nyhlén, Jonas
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Bäckvall, Jan-Erling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Synthesis and optical resolution of an allenoic acid by diastereomeric salt formation induced by chiral alkaloids2008In: Chirality, ISSN 0899-0042, Vol. 20, no 1, p. 47-50Article in journal (Refereed)
  • 18.
    Sundén, Henrik
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry. -.
    Ibrahem, Ismail
    Stockholm University, Faculty of Science, Department of Organic Chemistry. -.
    Zhao, Gui-Ling
    Stockholm University, Faculty of Science, Department of Organic Chemistry. -.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry. -.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry. -.
    Catalytic enantioselective domino oxa-Michael/aldol condensations: asymmetric synthesis of benzopyran derivatives: -2007In: Chemistry: a European journal: -, ISSN -, Vol. 13, no -, p. 574-581Article in journal (Refereed)
  • 19.
    Sundén, Henrik
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Rios, Ramón
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ibrahem, Ismail
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zhao, Gui-Ling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    A highly enantioselective catalytic domino aza-Michael/aldol reaction: one-pot organocatalytic asymmetric synthesis of 1,2-dihydroquinolidines2007In: Advanced Synthesis and Catalysis, ISSN 1615-4150, E-ISSN 1615-4169, Vol. 349, p. 827-832Article in journal (Refereed)
  • 20.
    Sundén, Henrik
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Rios, Ramón
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Xu, Yongmei
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Direct enantioselective synthesis of bicyclic Diels-Alder products2007In: Advanced Synthesis & Catalysis, ISSN 1615-4150, Vol. 349, p. 2549-2555Article in journal (Refereed)
  • 21.
    Thaning, Johan
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Stevensson, Baltzar
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Östervall, Jennie
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Naidoo, Kevin J.
    University of Cape Town. , CSIR Campus Rosebank..
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Maliniak, Arnold
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    NMR Studies of Molecular Conformations in α-Cyclodextrin2008In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 112, no 29, p. 8434-8436Article in journal (Refereed)
    Abstract [en]

    A new approach for analysis of NMR parameters is proposed. The experimental data set includes scalar couplings, NOEs, and residual dipolar couplings. The method, which aims at construction of the conformational distribution function, is applied to α-cyclodextrin in isotropic solution and dissolved in a dilute liquid crystal. An attempt to analyze the experimental data using an average molecular conformation resulted in unacceptable errors. Our approach rests on the maximum entropy method (ME), which gives the flattest possible distribution, consistent with the experimental data. Very good agreement between experimental and calculated NMR parameters was observed. In fact, two conformational states were required in order to obtain a satisfactory agreement between calculated and experimental data. In addition, good agreement with Langevin dynamics computer simulations was obtained.

  • 22.
    Tran, Lien-Hoa
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Sun, Licheng
    Åkermark, Björn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    A new square planar mononuclear MnIII complex for catalytic epoxidation of stilbene2008In: Journal of Organometallic Chemistry, ISSN 0022-328X, Vol. 693, no 6, p. 1150-1153Article in journal (Refereed)
  • 23.
    Ullah, Farman
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zhao, Gui-Ling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Deiana, Luca
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zhu, Mingzhao
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Dziedzic, Pawel
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ibrahem, Ismail
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Hammar, Peter
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Department of Structural Chemistry. Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Enantioselective organocatalytic conjugate addition of fluorocarbon nucleophiles to α,β-unsaturated aldehydes2009In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 15, no 39, p. 10013-10017Article in journal (Refereed)
    Abstract [en]

    A highly chemo- and enantioselective organocatalytic addition of fluorocarbon nucleophiles, such as 1-fluoro-bis(phenylsulfonyl)methane, toα,β-unsaturated aldehydes is presented (see scheme). The reactions are catalyzed by simple chiral amines and give access to optically active fluorine derivatives in good yields and up to 95 % ee. Notably, the methodology can be applied to the formation of a chiral quaternary carbon center bearing a fluorine atom with high enantioselectivity.

  • 24.
    Vesely, Jan
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Rios, Ramón
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Ibrahem, Ismail
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Zhao, Gui-Ling
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    One-pot catalytic asymmetric cascade synthesis of cycloheptane derivatives2008In: Chemistry: a European journal, ISSN 0947-6539, Vol. 14, no 9, p. 2693-2698Article in journal (Refereed)
  • 25.
    Zani, Lorenzo
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Adolfsson, Hans
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Synthesis of novel amino-acid-derived sulfinamides and their evaluation as ligands for the enantioselective transfer hydrogenation of ketones2008In: European Journal of Organic Chemistry, ISSN 1434-193X, no 27, p. 4655-4664Article in journal (Refereed)
  • 26. Zerbetto, Mirco
    et al.
    Polimeno, Antonino
    Kotsyubynskyy, Dmytro
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Ghalebani, Leila
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Kowalewski, Jozef
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Department of Physical Chemistry.
    Meirovitch, Eva
    Olsson, Ulrika
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Widmalm, Göran
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    An integrated approach to NMR spin relaxation in flexible biomolecules: Application to β-D-glucopyranosyl-(1→6)-α-D-mannopyranosyl-OMe2009In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, no 23, p. p234501-Article in journal (Refereed)
    Abstract [en]

    The description of the reorientational dynamics of flexible molecules is a challenging task, in particular when the rates of internal and global motions are comparable. The commonly used simple mode-decoupling models are based on the assumption of statistical independence between these motions. This assumption is not valid when the time scale separation between their rates is small, a situation that was found to arise in oligosaccharides in the context of certain internal motions. To make possible the interpretation of NMR spin relaxation data from such molecules, we developed a comprehensive approach generally applicable to flexible rotators with one internal degree of freedom. This approach integrates a stochastic description of coupled global tumbling and internal torsional motion, quantum chemical calculations of the local potential and the local geometry at the site of the restricted torsion, and hydrodynamics-based calculations of the diffusive properties. The method is applied to the disaccharide -D-Glcp-(16)--D-[6-13C]-Manp-OMe dissolved in a DMSO-d6/D2O cryosolvent. The experimental NMR relaxation parameters, associated with the 13CH2 probe residing at the glycosidic linkage, include 13C T1 and T2 and 13C-{1H} nuclear Overhauser enhancement (NOE) as well as longitudinal and transverse dipole-dipole cross-correlated relaxation rates, acquired in the temperature range of 253–293 K. These data are predicted successfully by the new theory with only the H–C–H angle allowed to vary. Previous attempts to fit these data using mode-decoupling models failed.

  • 27.
    Zhao, Gui-Ling
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Xu, Yongmei
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Sundén, Henrik
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Eriksson, Lars
    Department of Physical, Inorganic and Structural Chemistry.
    Sayah, Mahmoud
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Organocatalytic enantioselective conjugate addition of aldehydes to maleimides2007In: Chemical Communications, p. 734-735Article in journal (Refereed)
1 - 27 of 27
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