Artificial Intelligence‐Driven Inverse Design of Singlet Fission Candidates in the Acene family [PDF]
Advanced ScienceIn this work, we describe the successful application of an AI‐driven inverse design protocol to identify singlet fission (SF) candidates within the acene family, exploring a chemical space of ≈1019 molecules. Substituent effects are encoded via Hammett σ
Rafael G. Uceda +9 more
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Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies [PDF]
ACS Omega, 2018 Mehedi H. Khan +4 more
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A study of substituent effects on the NH bond in alkyl and aryl 4,6-disubstituted-3-cyano-2-pyridones [PDF]
Journal of the Serbian Chemical Society, 2007 Substituent effects on the IR stretching frequencies and 1H-NMR chemical shifts of the pyridone NH group in 4- and 6-disubstituted alkyl and aryl 3-cyano- 2-pyridones were investigated.
Mišić-Vuković Milica +4 more
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The substituent effects on the 13c chemical shifts of the azomethine carbon atom of n-(phenyl substituted) salycilaldimines [PDF]
Journal of the Serbian Chemical Society, 2012 The Hammett correlations between 13C-NMR chemical shifts of the azomethine carbon atom and the corresponding substituent constants for thirtheen Schiff bases were established.
Drmanić Saša Ž. +3 more
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Effects of solvent and structure on the reactivity of 6-substituted nicotinic acids with diazodiphenylmethane in aprotic solvents [PDF]
Journal of the Serbian Chemical Society, 2009 The rate constants for the reactions of diazodiphenylmethane (DDM) with 6-substituted nicotinic acids in aprotic solvents at 30 °C were determined. The obtained second order rate constants in aprotic solvents, together with literature data for benzoic ...
BRATISLAV Ž. JOVANOVIĆ +2 more
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QUANTITATIVE FLUORESCENCE INTENSITYSTRUCTURE RELATIONSHIPS OF CERTAIN QUINOLONE-METAL CHELATES [PDF]
Bulletin of Pharmaceutical Sciences. Assiut University, 2006 A quantitative relationship was found between the relative fluorescence intensities of certain metal chelates of some quinolone antibacterials and their physicochemical parameters namely: the pKa1 (corresponding to the ionisation of the 3-carboxylic ...
Mohamed Abou-Elwafa +3 more
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Exchange Speed of Four-Component Nanorotors Correlates with Hammett Substituent Constants
Chemistry, 2021 Three distinct four-component supramolecular nanorotors were prepared, using, for the first time, bipyridine instead of phenanthroline stations in the stator.
Yi-Fan Li +4 more
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Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane [PDF]
Journal of the Serbian Chemical Society, 2007 The rate constants for the reaction of twenty-two N-(substituted phenylmethylene)- m- and -p-aminobenzoic acids with diazodiphenylmethane were determined in absolute ethanol at 30 °C.
Jovanović Bratislav Ž. +3 more
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The Use of Hammett Constants to Understand the Non-Covalent Binding of Aromatics
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 ...
Laura K. E. Hardebeck +3 more
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Substituent effect on IR, 1H and 13C NMR spectral data in n-(substituted phenyl)-2-cyanoacetamides: A correlation study [PDF]
Chemical Industry and Chemical Engineering Quarterly, 2013 Linear free energy relationships (LFER) were applied to the IR, 1H and 13C NMR spectral data of N-(substituted phenyl)-2-cyanoacetamides. A variety of substituents were employed for phenyl substitution and fairly good correlations were obtained using ...
Marinković Aleksandar D. +5 more
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