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Classical QSAR and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins
The application of classical QSAR and molecular modeling analysis using Comparative Molecular Field Analysis (CoMFA) to the complexation of some natural and modified cyclodextrins (CDs) with guest molecules was examined. Expand
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Biocatalytic carboxylation.
Dwindling petroleum feedstocks and increased CO(2)-concentrations in the atmosphere currently open the concept of using CO(2) as raw material for the synthesis of well-defined organic compounds. InExpand
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Deracemisation of Mandelic Acid to Optically Pure Non-Natural L-Phenylglycine via a Redox-Neutral Biocatalytic Cascade
A biocatalytic redox-neutral reaction cascade was designed for the deracemisation of racemic mandelic acid to yield optically pure L -phenylglycine employing three enzymes. The cascade consisted ofExpand
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Conformational analysis of 4-aryl-dihydropyrimidine calcium channel modulators. A comparison of ab initio, semiempirical and X-ray crystallographic studies
Abstract The conformational features of 4-aryl-dihydropyrimidine calcium channel modulators were investigated by computational and X-ray crystallographic studies. The geometries of dihydropyrimidinesExpand
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Tautomerism in Hydroxynaphthaldehyde Anils and Azo Analogues: a Combined Experimental and Computational Study
The enol imine ⇄ enaminone tautomerization constants, KT, and thermodynamic parameters, ΔHT and ΔST, of 1-hydroxy-2-naphthaldehyde Schiff bases are determined by UV/vis spectroscopy. Polar solventsExpand
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Substituent effects on absorption and fluorescence spectra of carbostyrils
Abstract Absorption and fluorescence spectra as well as quantum yields of a series of differently substituted carbostyrils (quinolin-2(1H)-ones) are reported. Especially for compounds containingExpand
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AM1 calculations of rotation around essential single bonds and preferred conformations in conjugated molecules
Equilibrium twist angles, rotational barriers around essential single bonds, and preferred conformations for over 60 conjugated organic molecules were calculated using the semiempirical AM1 (AustinExpand
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Antimycobacterial and H1-antihistaminic activity of 2-substituted piperidine derivatives.
2-Substituted derivatives of the antihistaminic agents Bamipine, Diphenylpyraline and of their 1-phenyl analogues were tested for their antimycobacterial and H(1)-antagonistic activities. They areExpand
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Effects of annulation on absorption and fluorescence characteristics of fluorescein derivatives: a computational study
Semiempirical molecular orbital calculations (AM1 for structures, INDO/S for electronic excitation energies) for fluorescein and various annulated (linear and angular) derivatives are presented and aExpand
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π-Cation and π-Dipole-Stabilizing Interactions in a Simple Model System with Cofacial Aromatic Rings
Four 1,8-disubstituted naphthalenes having a 1-naphthyl ring cofacial to a second ring were prepared by a Suzuki-type coupling of a bromide with a borane, a boronic acid, or a boronic ester in the ...
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