Zapolotsky, Eugeny Nikolaevich Babailov, Sergey Pavlovich Kostin, Gennadiy Alexandrovich
Published in
Molecules (Basel, Switzerland)
1H NMR measurements are reported for the CD2Cl2/CDCl3 solutions of the Co(II) calix[4]arenetetraphosphineoxide complex (I). Temperature dependences of the 1H NMR spectra of I have been analyzed using the line shape analysis, taking into account the temperature variation of paramagnetic chemical shifts, within the frame of the dynamic NMR method. Co...
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The thermodynamic, kinetic, and structural properties of Ln3+ complexes with the bifunctional DO3A-ACE4− ligand and its amide derivative DO3A-BACE4− (modelling the case where DO3A-ACE4− ligand binds to vector molecules) have been studied in order to confirm the usefulness of the corresponding Gd3+ complexes as relaxation labels of targeted MRI cont...
Babailov, S. P. Zapolotsky, E. N.
Published in
Journal of Structural Chemistry
AbstractWe report a detailed description of the algorithm and the PC software to study molecular dynamics of lanthanide paramagnetic complexes by dynamic NMR using a signal-shape analysis procedure that takes into account the temperature change of lanthanide-induced shifts. As an example of applying this algorithm, we study the processes of conform...
Douarre, Maxime Martí-Centelles, Vicente Rossy, Cybille Tron, Arnaud Pianet, Isabelle McClenaghan, Nathan
Inherent movement of a macrocycle comprising a multi-site hydrogen-bonding Hamilton-type receptor in a series of [2]rotaxanes was investigated by dynamic and VT NMR. In these rotaxanes, the varying nature and number of hydrogen-bond motifs and stations on the molecular axles influenced ring dynamics. Triazole stations interact selectively by hydrog...
Winchester, William R Seymour, Jenna
Published in
Magnetic resonance in chemistry : MRC
The structure and rotational barrier for the mesityl-silicon bond of 2,2-dimesityl-1,1,1,3,3,3-hexamethyltrisilane have been investigated by 1 H- and 13 C-variable temperature nuclear magnetic resonance (NMR) as well as by density functional theory structural calculations. The calculations show that the lowest energy structure has C2 symmetry with ...
Francisco, Camila B Fernandes, Cleverton S de Melo, Ulisses Z Rittner, Roberto Gauze, Gisele F Basso, Ernani A
Published in
Beilstein journal of organic chemistry
The presence of strong stereoelectronic interactions involving the substituents in cis-2-substituted cyclohexanes may lead to results different from those expected. In this work, we studied the conformational behavior of cis-2-fluoro- (F), cis-2-chloro- (Cl), cis-2-bromo- (Br) and cis-2-iodocyclohexylamine (I) by dynamic NMR and theoretical calcula...
Supekar, Shreyas Papageorgiou, Anna C Gemmecker, Gerd Peltzer, Raphael Johansson, Mikael P Tripsianes, Konstantinos Sattler, Michael Kaila, Ville R I
Published in
Angewandte Chemie (International ed. in English)
Tudor domains bind to dimethylarginine (DMA) residues, which are post-translational modifications that play a central role in gene regulation in eukaryotic cells. NMR spectroscopy and quantum calculations are combined to demonstrate that DMA recognition by Tudor domains involves conformational selection. The binding mechanism is confirmed by a muta...
Mamat, Constantin Pretze, Marc Gott, Matthew Köckerling, Martin
Published in
Beilstein journal of organic chemistry
Novel, functionalized piperazine derivatives were successfully synthesized and fully characterized by 1H/13C/19F NMR, MS, elemental analysis and lipophilicity. All piperazine compounds occur as conformers resulting from the partial amide double bond. Furthermore, a second conformational shape was observed for all nitro derivatives due to the limite...
Gurskii, M. E. Belyakov, P. A. Lyssenko, K. A. Semenova, A. L. Bubnov, Yu. N.
Published in
Russian Chemical Bulletin
2D 1H-1H EXSY NMR spectroscopy show that the free energy of activation ΔG≠ in six 3-allyl-3-borabicyclo[3.3.1]nonane derivatives is significantly higher (72–86 kJ mol−1) than that in typical allylboranes (48–66 kJ mol−1). For the first member of the series, viz., 3-allyl-3-borabicyclo[3.3.1]nonane, the activation parameters of the permanent allylic...
Takano, Yuta Nagashima, Yuki Herranz, M Ángeles Martín, Nazario Akasaka, Takeshi
Published in
Beilstein journal of organic chemistry
The [4 + 2] cycloaddition of o-quinodimethanes, generated in situ from the sultine 4,5-benzo-3,6-dihydro-1,2-oxathiin 2-oxide and its derivative, to La metal-encapsulated fullerenes, [email protected] or [email protected], afforded the novel derivatives of endohedral metallofullerenes (3a,b, 4a,b and 5b). Molecular structures of the resulting compounds were elucidated ...
