Results 111 to 120 of about 576,075 (159)

Análissi del desplazamiento químico del protón metínico de aldehidos, acetales y tioacetales, y sus correlaciones con la constante sigma de Hammett

, 1976
openaire   +1 more source

Mechanistic Interrogation of a PQQ and Rare Earth-Dependent Artificial Metalloenzyme. [PDF]

J Am Chem Soc
Taher M, Thompson PJ, Nava-Matadamas C, Bruchs AT, Bridwell-Rabb J, Olshansky L.   +5 more
europepmc   +1 more source

Targeting Highly Reactive Oxygen Species (hROS) for Prodrug Activation through a Cascade Reaction with Kinetic Tunability (CReKT) to Effect Linker Cleavage. [PDF]

J Med Chem
Kondengadan SM, Bansal S, Lu W, Choudhury MR, Wang B.   +4 more
europepmc   +1 more source

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Simple Quantum Chemical Parameters as an Alternative to the Hammett Sigma Constants in QSAR Studies

QSAR and Combinatorial Science, 1997
AbstractThe Hansch‐Fujita correlation analysis proved to be one of the major breakthroughs in the process of understanding relation between molecular properties and biological activity. In this approach the Hammett σ constants are used to characterize electronic effects of substituents. Experimentally determined σ constants have, despite their numerous
Peter Ertl
exaly   +3 more sources

Estimation of Hammett Sigma Constants From Calculated Atomic Charges Using Partial Least Squares Regression

Journal of Chemometrics, 1996
Hammett constants describe the electronic donating or withdrawing capabilities of a given substituent. Since Hammett constants represent information of an electronic nature, their values are to be linked with atomic charges and orbital-derived parameters of the atoms of the substrate bearing the substituent.
Pierre Genix, Hervé Jullien, Rémi Le Goas   +2 more
exaly   +3 more sources

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 ...
Robert Ponec, Xavier Gironés
exaly   +4 more sources

Estimation of Hammett Sigma Constants of Substituted Benzenes Through Accurate Density-Functional Calculation of Core-Electron Binding Energy Shifts

International Journal of Quantum Chemistry, 2005
AbstractFor substituted benzenes such as (p‐F‐C6H4‐Z), Linderberg et al. 1 demonstrated the validity of an equation similar to: ΔCEBE ≈ κσ, where ΔCEBE is the difference in core‐electron binding energies (CEBEs) of the fluorinated carbon in p‐F‐C6H4‐Z and that in FC6H5, the parameter κ is a function of the type of reaction, and σ is the Hammett ...
Yuji Takahata, Delano P Chong
exaly   +3 more sources

Intramolecular Hydrogen Bonding. II. The Determination of Hammett Sigma Constants by Intramolecular Hydrogen Bonding in Schiff's Bases

Journal of the American Chemical Society, 1959
A. W. Baker, A. T. Shulgin
exaly   +3 more sources

Notes- Hammett Sigma Constants for m-And p-Benzoyl Groups

Journal of Organic Chemistry, 1961
William White, Robert Schlitt, Donald Gwynn   +2 more
exaly   +3 more sources

Nuclear Magnetic Resonance Studies of the Bonding in Aromatic Systems. Correlation of Hammett Sigma Constants With methyl13C-H Coupling Constants and Chemical Shifts

Journal of the American Chemical Society, 1969
Claude Yoder
exaly   +3 more sources