THE USE OF HAMMETT CONSTANTS TO UNDERSTAND THE NON-COVALENT BINDING OF AROMATICS [PDF]
Computational and Structural Biotechnology Journal, 2012 Non-covalent interactions of aromatics are important in a wide range of chemical and biological applications. The past two decades have seen numerous reports of arene-arene binding being understood in terms Hammett substituent constants, and similar ...
Michael Lewis +3 more
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Excited state substituent constants: to Hammett or not? [PDF]
Structural Chemistry, 2011 In this study, an answer has been sought to several questions: Can substituents’ impact on the electronic properties of molecules in the excited singlet states be summed up by a set of substituent constants? Are the well known, ground state Hammett σ constants practical for this purpose? To answer these questions, the potentials and charges on atoms of
Michał Kijak, Nina Sadlej-Sosnowska
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A database of steric and electronic properties of heteroaryl substituents [PDF]
Scientific DataHeteroaryl substituents are important building blocks of functionalized organic compounds in drug discovery, materials science, and catalysis. Quantitative descriptions of steric and electronic properties of heteroaryl substituents are essential in ...
Turki M. Alturaifi +3 more
doaj +2 more sources
Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach [PDF]
EntropyAccurately and efficiently predicting redox potentials and Hammett constants using simple density-based functions derived from information-theoretic approach (ITA) quantities remains an unresolved challenge.
Mingxin Xu +6 more
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Leveraging graph neural networks to predict Hammett’s constants for benzoic acid derivatives
Artificial Intelligence ChemistryThe Hammett constants, σm and σp, reflect the electron-withdrawing and electron-donating abilities of substituents on aromatic compounds, and have been successfully used in various structure-activity relationship studies.
Vaneet Saini
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Substituted ferrocenes: Synthesis and correlation of their electronic spectra with structure (LFER) [PDF]
Journal of the Serbian Chemical Society, 2002 Three series of diacylferrocences (I) and ferrocenylidene acetophenones (II) and monoalkyl ferrocences (III) were synthesized and their electronic spectra in the visible region were studied.
M. EL-HASHASH +2 more
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Spectrophotometric study of the protonation processes of some indole derivatives in sulfuric acid [PDF]
Journal of the Serbian Chemical Society, 1999 The protonation of 3-methylindole, D-tryptophan, 3-formylindole, 3-acetylindole and indolyl-2-carboxylic acid in sulfuric acid media was studied by UV spectro-scopy.
GORAN M. STOJKOVIC +1 more
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Structure-reactivity correlation for the kinetics of the reaction of substituted 4-phenyl-1,4-dihydropyridines formation [PDF]
Journal of the Serbian Chemical Society, 2013 Quantitative structure-reactivity correlations for the kinetics of the Hantzsch's synthesis of substituted 4-phenyl-1,4-dihydropyridines in the reaction between ethyl m- and p-substituted benzylidene acetoacetate and enamine has been studied ...
Urošević Jovica V. +4 more
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A spectrophotometric study of the protonation processes of some N-[1-(benzimidazol)-1-yl]methylbenzamide derivatives [PDF]
Journal of the Serbian Chemical Society, 2000 The protonation of N-[1-(benzimidazol)-1-yl]methylbenzamide derivatives in aqueous acids (H2SO4) media was investigated, using a spectrophotometric method. The investigated compounds have two protonation processes. The first protonation process occurs in
NADA U. PERISIC-JANJIC +2 more
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Determination and structural correlation of pKBH+ for meta- and para- substituted benzamides in sulfuric acid solutions [PDF]
Journal of the Serbian Chemical Society, 2006 The protonation of some meta and para substituted benzamides in sulfuric acid solutions was studied by UV spectroscopy in the 190–350 nm region. Principal component analysis was applied to separate the effect of protonation from the medium effect.
EMIL POPOVSKI, GORAN STOJKOVIC
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