Results 171 to 180 of about 9,318 (208)

Molecular Quantum Similarity Measures from Fermi Hole Densities:  Modeling Hammett Sigma Constants

Journal of Chemical Information and Modeling, 2006
A new approach, based on the use of fragment Quantum Self-Similarity Measures (MQS-SM) as descriptors of electronic substituent effect in aromatic series, was proposed. The novelty of this approach consists of the fact that the corresponding MQS-SM are not derived, as usual, from ordinary density functions (DF) but from the so-called domain averaged ...
Xavier, Gironés, Robert, Ponec
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Hammett constants and NMR shifts of α-acyloxy carboxamide derivatives

Russian Journal of Physical Chemistry A, 2012
Geometrical structures, Hammett constants, 1H and 13C chemical shift values, molecular electrostatic potential maps, and several thermodynamic parameters of α-acyloxy carboxamide derivatives (4a–o) were calculated using HF and DFT/B3LYP methods with 6-31G(d) basis set. The optimized structures were compared with analogous compound.
Esmail Vessally, Ladan Edjlali, Maryam Saber, Soma Aryana   +3 more
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Determination of the Hammett σ-Constants for the Picryl Group

The Journal of Organic Chemistry, 1965
Abstract : By measuring the rates of reaction of meta and para-picrylbenzoic acids with diphenyldiazomethane in ethanol, the Hammett constants sigma sub meta and sigma sub para for the picryl group were found to be 0.433 and 0.413 respectively. The ordering and magnitude of these constants indicates that there is no resonance interaction of the picryl ...
Howard E. Ruskie, Lloyd A. Kaplan
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Inter-Hammett: Enhancing Interpretability in Hammett's Constant Prediction via Extracting Rules

# Inter-Hammett: Enhancing Interpretability in Hammett’s Constant Prediction via Extracting Rules # Reference Implementation of Inter-POL algorithmThis readme file documents all of the required steps to run Inter-POL. Note that the code was implemented and tested on a Linux operating system only.
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Correlation of stability constants of metal complexes with hammett's σ-factor

Journal of Inorganic and Nuclear Chemistry, 1966
Abstract A parameter is derived on thermodynamical grounds, which measures the variations in the stability of the metal complexes formed with a series of aromatic ligands, when the basicity of these ligands is altered by changes in substituents. This parameter is shown to be a linear function of Hammett's σ-factor for the substituents, using several
J.J.R.Fraústo da Silva, J.Gonçalves Calado   +1 more
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Temperature Dependence of Hammett Reaction Constants

The Journal of Chemical Physics, 1957
A. Fischer, J. Vaughan
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Hammett substituent constants in 2-phenylbenzotriazole

Collection of Czechoslovak Chemical Communications, 1969
I. Čepčiansky, J. Majer
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Creating carboxylic acid co-crystals: The application of Hammett substitution constants

CrystEngComm, 2011
The creation of multi-component crystalline phases is currently experiencing a growth in interest in academia and industry. The designed creation of novel phases through control and manipulation of the potential intermolecular interactions is a key aim of crystal engineering.
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Direct Electrochemical Determination of Hammett Substituent Constants

Journal of The Electrochemical Society, 1974
Thomas L. Riechel, Janice J. Kim, Peter A. Rock   +2 more
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Significance of Hammett and Taft substituent constants on bonding potential of organic corrosion inhibitors: Tailoring of reactivity and performance

Coordination Chemistry Reviews, 2023
Chandrabhan Verma, Akram M Alfantazi
exaly