scholarly journals Description of Chiral Complexes within Functional-Group Symmetry-Adapted Perturbation Theory—The Case of (S/R)-Carvone with Derivatives of (−)-Menthol

2020 ◽  
Vol 124 (38) ◽  
pp. 7735-7748
Author(s):  
Michał Chojecki ◽  
Dorota Rutkowska-Zbik ◽  
Tatiana Korona
Keyword(s):  
Perturbation Theory ◽  
Functional Group ◽  
Group Symmetry ◽  
Chiral Complexes ◽  
Derivatives Of

On the applicability of functional-group symmetry-adapted perturbation theory and other partitioning models for chiral recognition – the case of popular drug molecules interacting with chiral phases

2019 ◽  
Vol 21 (40) ◽  
pp. 22491-22510
Author(s):  
Michał Chojecki ◽  
Dorota Rutkowska-Zbik ◽  
Tatiana Korona
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Chiral Recognition ◽  
Functional Group ◽  
Chiral Discrimination ◽  
Group Symmetry ◽  
Intermolecular Interaction Energy ◽  
Drug Molecules ◽  
Chiral Phases ◽  
Interacting Quantum Atoms

The F-SAPT partitioning of the intermolecular interaction energy, supported with the Interacting-Quantum-Atoms analysis, is a powerful tool for studies of the origin of chiral discrimination within diastereoisomeric complexes of the RR and RS types.

Toxicity of Para-Chloro Substituted Benzene Derivatives in the Microtox™ Test

1985 ◽  
Vol 20 (2) ◽  
pp. 36-43 ◽  
Author(s):  
Klaus L.E. Kaiser ◽  
Juan M. Ribo ◽  
Brian M. Zaruk
Keyword(s):  
General Formula ◽  
Functional Group ◽  
Structural Parameters ◽  
Systematic Investigation ◽  
Photobacterium Phosphoreum ◽  
Benzene Derivatives ◽  
Quantitative Structure ◽  
Chlorinated Benzenes ◽  
Chloro Derivatives ◽  
Derivatives Of

Abstract This paper gives the results of part of a systematic investigation into contaminant toxicity to Photobacterium phosphoreum in the Microtox™ test. Reported are the toxicity values for 39 para-chloro substituted benzene derivatives of the general formula l-Cl-C6h4-4-X=CH2CH(NH2)COOH, F, SO2NH2, OCH2COOH, CH2COOH, CONHNH2, NHCOCH3, CONH2, CH=CHCOOH, SeOOH, CH2NH2, CH2CH2NH2, NO2, H, CF3, CHO, CH2OH, OH, CH3, CCl3, COCH3, COOH, NH2, SO2C6H5, Cl, CH2COCH3, COCl, CN, OCH3, NCO, NHCH3, I, COC6H5, CH2Cl, SH, CH2SH, NCS, CH2CN and SO2C6H4Cl. Except for the last compound, whose solubility is below the required concentration, the toxicities increase in the presented order with a total range of more than three orders of magnitude. The data are discussed in terms of quantitative structure-toxicity correlations with compound-specific structural parameters. In combination with a previously developed submodel on chlorinated benzenes, phenols, nitrobenzenes and anilines, the observed relationships allow the prediction of the toxicity of some 780 possible chloro derivatives of the general formula C6H5-nClnX, where n=<5 and X is a functional group as listed above.

Perturbation theory and finite Markov chains

1968 ◽  
Vol 5 (2) ◽  
pp. 401-413 ◽  
Author(s):  
Paul J. Schweitzer
Keyword(s):  
Perturbation Theory ◽  
Markov Chain ◽  
Markov Chains ◽  
Stationary Distribution ◽  
Fundamental Matrix ◽  
Transition Probabilities ◽  
Semi Group ◽  
Partial Derivatives ◽  
Finite Markov Chains ◽  
Derivatives Of

A perturbation formalism is presented which shows how the stationary distribution and fundamental matrix of a Markov chain containing a single irreducible set of states change as the transition probabilities vary. Expressions are given for the partial derivatives of the stationary distribution and fundamental matrix with respect to the transition probabilities. Semi-group properties of the generators of transformations from one Markov chain to another are investigated. It is shown that a perturbation formalism exists in the multiple subchain case if and only if the change in the transition probabilities does not alter the number of, or intermix the various subchains. The formalism is presented when this condition is satisfied.

Attenuation of the Substituent Effects Along the Aliphatic Chain

2004 ◽  
Vol 69 (5) ◽  
pp. 984-995 ◽  
Author(s):  
Stanislav Böhm ◽  
Otto Exner
Keyword(s):  
Functional Group ◽  
Inductive Effect ◽  
Substituent Effects ◽  
Transmission Factor ◽  
Isodesmic Reaction ◽  
Aliphatic Chain ◽  
Model Compounds ◽  
Derivatives Of ◽  
Methylene Group ◽  
Isolated Molecules

Two series of model compounds were devised to follow the attenuation of substituent effects with an interposed methylene group: short-chain aliphatic compounds 1 and derivatives of bicyclo[2.2.2]octane 5. In all compounds, chlorine atom acts as substituent and charged oxygen atom as the functional group; the interaction of both is measured by the reaction energy of the isodesmic reaction calculated at the B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p) and/or B3LYP/6-311+G(d,p) levels. Attenuation of the substituent inductive effect with the distance is less steep than observed previously in solution. It depends also markedly on the conformation but cannot be reproduced, not even approximately, by the electrostatic formula. Only for simple regular conformations, it can be described approximately by an exponential function with the transmission factor for one methylene group equal to 0.74. The behavior of isolated molecules differs in this case distinctly from the reactivity in solution. Nevertheless, the significance of the two formulas, electrostatic and exponential, is similar in the isolated molecules and in solution. These formulas represent only two different, rather crude mathematical approximations and cannot be given any physical meaning.

Functional group and substituent effects, both steric and electronic, upon the ultraviolet absorption spectra of some N-alkyl- and N,N-dialkyl-derivatives of some cinnamamides and benzalcyanoacetamides

1969 ◽  
Vol 47 (17) ◽  
pp. 3278-3280 ◽  
Author(s):  
A. D. Delaney ◽  
D. J. Currie ◽  
H. L. Holmes
Keyword(s):  
Hydrogen Atom ◽  
Absorption Spectra ◽  
Functional Group ◽  
Substituent Effects ◽  
Ultraviolet Absorption ◽  
Long Wavelength ◽  
Wavelength Absorption ◽  
Derivatives Of

Conjugative and steric constants for N-substituted carboxyamide groups have been derived which allow the calculation of the long wavelength absorption maxima of N-alkyl- and N,N-dialkyl-derivatives of cinnamamide and benzalcyanoacetamide. Deviations between calculated and observed values indicate that there may be steric interference between bulky N,N-dialkylcarboxyamide groups and the benzylic hydrogen atom.

Computational electrochemistry study of derivatives of anthraquinone and phenanthraquinone analogues: the substitution effect

RSC Advances ◽  
2016 ◽  
Vol 6 (92) ◽  
pp. 89827-89835 ◽  
Author(s):  
Zhen Wang ◽  
Anyang Li ◽  
Lei Gou ◽  
Jingzheng Ren ◽  
Gaohong Zhai
Keyword(s):  
Redox Potential ◽  
Functional Group ◽  
Substitution Effect ◽  
Single Electron ◽  
Group Position ◽  
Computational Electrochemistry ◽  
Electron Withdrawing Group ◽  
Derivatives Of

Effects of functional group position on the calculated redox potential for the single electron-withdrawing group substitution of phenanthraquinone analogues.

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