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.

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.

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.

Effect of functional group position change of pyridinesulfonic acid as interface-modified layer on perovskite solar cell

2018 ◽  
Vol 462 ◽  
pp. 517-525 ◽  
Author(s):  
Fei Han ◽  
Zeyi Tu ◽  
Zhongquan Wan ◽  
Junsheng Luo ◽  
Jianxing Xia ◽  
...  
Keyword(s):  
Solar Cell ◽  
Functional Group ◽  
Perovskite Solar Cell ◽  
Position Change ◽  
Group Position ◽  
Modified Layer

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.

scholarly journals The Effect of Functional Group Position of the Piperidine Derivatives on the CO2Absorption Characteristics in the (H2O-Piperidine-CO2) System

2015 ◽  
Vol 53 (1) ◽  
pp. 57-63 ◽  
Author(s):  
Jeong Ho Choi ◽  
Soung Hee Yun ◽  
Yeong Eun Kim ◽  
Yeo Il Yoon ◽  
Sung Chan Nam
Keyword(s):  
Functional Group ◽  
Group Position

Substituent effects on the electronic structure of the flat Blatter radical: Correlation analysis of experimental and computational data

2021 ◽  
Author(s):  
Piotr Kaszynski ◽  
Paulina Bartos ◽  
Aniket A. Hande ◽  
Anna Pietrzak ◽  
Anna CHROSTOWSKA
Keyword(s):  
Electronic Structure ◽  
Correlation Analysis ◽  
Functional Group ◽  
Substituent Effects ◽  
Cyclization Reactions ◽  
Computational Data ◽  
Derivatives Of

A series of C(10)–substituted derivatives of the 2-Ph-3H-[1,2,4]triazino[5,6,1-kl]phenoxazin-3-yl was obtained using the aza-Pschorr, photochemical and radical–induced cyclization reactions, and through functional group transformations of the C(10)–amino and C(10)–iodo derivatives. The...

Palladium-mediated radical homocoupling reactions: a surface catalytic insight

2018 ◽  
Vol 8 (18) ◽  
pp. 4766-4773 ◽  
Author(s):  
Isabelle Favier ◽  
Marie-Lou Toro ◽  
Pierre Lecante ◽  
Daniel Pla ◽  
Montserrat Gómez
Keyword(s):  
Electron Transfer ◽  
Metal Surface ◽  
Functional Group ◽  
Single Electron ◽  
Mechanistic Study ◽  
Single Electron Transfer ◽  
Palladium Nanoparticle ◽  
Transfer Processes ◽  
Electron Transfer Processes ◽  
Reductive Homocoupling

In this work, we report a palladium nanoparticle-promoted reductive homocoupling of haloarenes, exhibiting a broad functional group tolerance. A mechanistic study was carried out, suggesting single-electron transfer processes on the metal surface.

scholarly journals Selectively fluorinated cyclohexane building blocks: Derivatives of carbonylated all-cis-3-phenyl-1,2,4,5-tetrafluorocyclohexane

2015 ◽  
Vol 11 ◽  
pp. 2671-2676 ◽  
Author(s):  
Mohammed Salah Ayoup ◽  
David B Cordes ◽  
Alexandra M Z Slawin ◽  
David O'Hagan
Keyword(s):  
Functional Group ◽  
Building Blocks ◽  
Benzoic Acids ◽  
Molecular Scaffolds ◽  
Derivatives Of

Palladium catalysed carbonylation reactions using the meta- and para-iodo derivatives of all-cis-3-phenyl-1,2,4,5-tetrafluorocyclohexane (4) are illustrated as the start point for a variety of functional group interconversions. The resultant benzaldehyde and benzoic acids offer novel building blocks for further derivatisation and facilitate the incorporation of the facially polarised all-cis-1,2,4,5-tetrafluorocyclohexane motif into more advanced molecular scaffolds.

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