78985-13-4Relevant academic research and scientific papers
1H NMR chemical shift calculations as a probe of supramolecular host - Guest geometry
Mugridge, Jeffrey S.,Bergman, Robert G.,Raymond, Kenneth N.
experimental part, p. 11205 - 11212 (2011/09/14)
The self-assembled supramolecular host [Ga4L6] 12- (1; L = 1,5-bis[2,3-dihydroxybenzamido]naphthalene) can encapsulate cationic guest molecules within its hydrophobic cavity and catalyze the chemical transformations of bound guests. The cavity of host 1 is lined with aromatic naphthalene groups, which create a magnetically shielded interior environment, resulting in upfield shifted (1 - 3 ppm) NMR resonances for encapsulated guest molecules. Using gauge independent atomic orbital (GIAO) DFT computations, we show that 1H NMR chemical shifts for guests encapsulated in 1 can be efficiently and accurately calculated and that valuable structural information is obtained by comparing calculated and experimental chemical shifts. The 1H NMR chemical shift calculations are used to map the magnetic environment of the interior of 1, discriminate between different host - guest geometries, and explain the unexpected downfield chemical shift observed for a particular guest molecule interacting with host 1.
CHEMICAL ENCODING TECHNOLOGY FOR COMBINATORIAL SYNTHESIS
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Page 10, (2008/06/13)
A chemical tag can include a core and a plurality of substituents attached directly to the core. The substituents of each chemical tag form a subset of a closed set of possible substituents. The tag can be used to track an object.
Process for producing cyclopropanecarboxylates
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, (2008/06/13)
There is disclosed a process process for producing a cyclopropanecarboxylate of formula (1): 1which process comprises reacting cyclopropanecarboxylic acid of formula (2): 2with a monohydroxy compound of formula (3): R6OH??(3),in the presence of a catalyst compound comprising an element of to Group 4 of the Periodic Table of Elements.
THERMAL DISSOCIATION OF DI(ALKYLBENZYL)NAPHTHYL>PEROXYDICARBONATES IN RELATION TO THE STRUCTURE OF THE ALKYL AROMATIC FRAGMENTS
Fomin, V. A.,Etlis, I. V.,Kurskii, Yu. A.,Nozrina, F. D.,Chervyakova, G. N.,Shmuilovich, S. M.
, p. 811 - 819 (2007/10/02)
The kinetics of the thermolysis of di peroxydicarbonates at 40-70 deg C in organic solvents were investigated, the effectiveness of escape of the free radicals from the solvent "cage" was studied, and the final products from thermal dissociation of the peroxydicarbonates were investigated.A scheme was formulated for the thermolysis of peroxides, explaining the relation between the homolysis rate of the O-O group and the reactivity of the obtained free radicals in relation to the structure of the alkylbenzyl fragments in the symmetrical and unsymmetrical peroxydicarbonates.
