Search results for " molecule"
showing 10 items of 1523 documents
Diffusion of small molecules in edible films: Effect of water and interactions between diffusant and biopolymer
2008
Mass transfers of various molecules in multiphasic food products lead to quality modification and thus require the use of edible films or coatings in-between the foodstuff. Consequently, it is important to assess the barrier properties and efficiencies of edible films as well as to determine the diffusivities of the migrants. Translational diffusion of a reference molecule such as fluorescein, determined by the fluorescence recovery after photobleaching (FRAP) method, displays a threshold of a critical water content inducing an increase of the molecular mobility, and demonstrates that multiple populations of a single molecular specie can be involved in different diffusion kinetics. Further …
Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene
2016
Nucleation of homo- (Ni, Pd, Re, Pt) and heterometallic (Ni–Pd, Re–Pt) clusters on monovacancy sites of a graphene sheet has been investigated by means of periodic density functional theory calculations. It is shown that a vacant site in graphene is an effective nucleation center for both the monometallic and bimetallic clusters, whose characteristics are described in terms of structural distortions, nucleation energetics, affinities between different metal atoms, metal–carbon interactions, and ease of diffusion of metal atoms on graphene.
A new synthetic entry into the tricyclo[3.3.0.03,7] octane skeleton
1987
Abstract A short synthesis of dimethyl tricyclo[3.3.0.03,7] octane-1,5-dicarboxylate, 13 , and its 3,7-dimethyl-derivative, 14 , by iodine oxidation of the bis-enolate derived from the corresponding dimethyl cis -bicyclo[3.3.0] octane-3,7-dicarboxylate, 11 or 12 , is described.
Approaching a “naked” boryl anion: amide metathesis as a route to calcium, strontium, and potassium boryl complexes
2020
Abstract Amide metathesis has been used to generate the first structurally characterized boryl complexes of calcium and strontium, {(Me3Si)2N}M{B(NDippCH)2}(thf)n (M=Ca, n=2; M=Sr, n=3), through the reactions of the corresponding bis(amides), M{N(SiMe3)2}2(thf)2, with (thf)2Li‐ {B(NDippCH)2}. Most notably, this approach can also be applied to the analogous potassium amide K{N(SiMe3)2}, leading to the formation of the solvent‐free borylpotassium dimer [K{B(NDippCH)2}]2, which is stable in the solid state at room temperature for extended periods (48 h). A dimeric structure has been determined crystallographically in which the K+ cations interact weakly with both the ipso‐carbons of the flanki…
Enzymatic esterification of bicyclic meso-diols derived from 1,4-bis(hydroxymethyl)furan. An enantioselective Diels–Alder reaction equivalent
1998
Abstract meso -Diols derived from the Diels–Alder adduct 1,4-bis(hydroxymethyl)furan/dimethyl acetylenedicarboxylate can be enantioselectively monoacetylated under CRL or PSL catalysis with very good yields and moderate to excellent ees. (+)-Monoacetates are always preferentially formed in the reactions catalyzed by CRL, and their (−)-enantiomers are the main products in the acetylations under PSL catalysis. Absolute configurations have been determined by X-ray analysis of a single crystal of an ( R )-α-methoxyphenylacetyl derivative.
Triazolopyridines. Part 11. Ylides derived from 2-Acylmethyltriazolopyridinium salts.
1991
Abstract Ylides derived from 2-acylmethyltriazolopyridinium salts (2a) -(2c) react with methyl or ethyl propiolate and with dimethyl acetylenedicarboxylate to give ylides (3a)–(3e), (6) or (7). In some cases 1:2 adducts are formed, shown to be the novel ylides (8a)–(8d); an X-ray diffraction confirms structure (8a).
Cycloaddition reactions. A new type of cycloadduct from a substituted 2-vinylthiophen and dmad
1987
Abstract Cycloaddition reactions between 2-(1-cyanoallyl)thiophen and the dienophiles diethyl azodicarboxylate, N-phenylmaleimide , methyl propiolate, and dimethyl acetylenedicarboxylate are reported. Products include simple benzo[b] thiophen carboxylates (13,19) and reduced derivatives (8,9,10,12,18), as a mixture of diastereoisomers, except in the adduct with diethyl azodicarboxylate. With dimethyl acetylenedicarboxylate a new type of tricyclic compound was also found (20).
Cycloaddition reactions of 2-vinylthiophen
1985
Abstract Cycloaddition reactions between 2-vinylthiophen and the dienophiles maleic anhydride, dimethyl acetylenedicarboxylate,' methyl propiolate, and methyl acrylate, are reported. Products include simple benzo[b]thiophen carboxylates (6, 13, 17) and reduced derivatives (3, 4, 18). The acetylenic dienophiles also gave a dihydrobenzthienyl-acrylate (16) or -fumarate (11), and the dithienylcyclohexene esters (7) and (14).
Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function
1994
Coupled cluster singles and doubles linear response (CCLR) calculations have been carried out for excitation energies and dipole transition strengths for the lowest excitations in LiH, CH+, and C4and the results compared with the results from a CI-like approach to equation of motion coupled cluster (EOMCC). The transition strengths are similar in the two approaches for single molecule calculations on small systems. However, the CCLR approach gives size-intensive dipole transition strengths, while title EOMCC formalism does not. Thus, EOMCC calculations can give unphysically dipole transition strengths, e.g., in EOMCC calculations on a sequence of noninteracting LiH systems we obtained a neg…
Rupture Force of Single Small Drug Molecule Binding a Split Aptamer
2012
Aptamers are specific oligonucleotides (DNA or RNA) which bind small inorganic or organic molecules, large proteins or cells. In particular, the high affinity of aptamers is expected to lead to a new class of therapeutic reagents. Thus the detection and characterization of binding strength of small molecules is important for drug and medical research. Atomic force spectroscopy (AFS) with a force resolution in the piconewton range is a valuable tool for studying interactions on a single molecular level. The detection of very small target molecules less than 500 Dalton is characterized by only a few hydrogen interactions between the aptamer and the target molecules. Thus tiny rupture forces w…