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Calculation oí the Nucleophilic Superdelocalizability by the CNDO/2 Method
(American Pharmaceutical Association, 1982-08-04)
A dft study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity in a group of N,N-dialkyl-2- phenylind0l-3-ylglyoxylamides
(Sociedad Chilena de Quimica, 2010)
We present here the results of a Density Functional Theory study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity for a group of N,N-dialkyl-2-phenylindol-3-ylglyoxylamide ...
A quantum-chemical and experimental study of the hallucinogen (±)-1-(2,5-dimethoxy-4-nitrophenyl)-2-aminopropane (DON)
(1987)
The electronic structure of 1-(2,5-dimethoxy-4-nitrophenyl)-2-aminopropane (DON) was calculated at the CNDO/2 level, and the racemic compound was synthesized and found to be hallucinogenic at doses of 4 mg. DON differs ...
Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi Gomez (KPG) method. I. Theoretical analysis
(RJPBCS Research Journal Pharmaceutical, 2018)
The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...
Quantum Chemical Approach to the Relationship Between Molecular Structure and Serotonin Receptor Binding Affinity
(American Pharmaceutical Association, 1983-09-13)
We have analyzed the dependence of the serotonin receptor
binding affinity on the atomic net charges, superdelocalizabilities, mass, and
moment of inertia in a group of indole derivatives. The approaches employed
are a ...
MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES
(Sociedad Chilena de Quimica., 2012-10-12)
We report the results of a search of formal relationships between accumulation data and molecular structure for some pollutant molecules (polychlorinated
dibenzo-p-dioxins, polychlorinated dibenzofurans and polychlorinated ...
Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(1992)
External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
Polymethine cyanine dyes in beta-cyclodextrin solution: multiple equilibria and chemical oxidation
(JOHN WILEY & SONS LTD, 2010)
Absorption and fluorescence spectroscopy, electrochemical techniques, and semiempirical calculations were employed to characterize the multiple complexation equilibria between two polymethine cyanine dyes (IR-786 and ...
Anti mycobacterial activity of 4 '-bromo-[1,1 '-biphenyl]-4-yl 4-x-phenylmethanone derivatives, and their acute toxicity and cytotoxicity
(Govi-verlag Pharmazeutischer Verlag GmbhEschbornAlemanha, 2001)