Results 71 to 80 of about 525 (98)

Theoretical Insights into ESIPT and GSIPT in Schiff Base Cu(II)-BSSMO Complexes: Substituent Effects Explored via DFT, Molecular Docking, and Dynamics Simulations for Optoelectronic and Biomedical Applications. [PDF]

ACS Omega
Panneerselvam M, Sri Gayathri AN, Nathiya S, Martins JDS, Rama I, Tavares FW, Costa LT.   +6 more
europepmc   +1 more source

Estimating the Bias of Model Compounds for the Determination of Species-Specific Protonation Constants. [PDF]

ACS Omega
Pálla T, Kolompár Z, Mazák K, Mirzahosseini A, Noszál B.   +4 more
europepmc   +1 more source

A Single Bioorthogonal Reaction for Multiplex Cell Surface Protein Labeling. [PDF]

J Am Chem Soc
Huang Y, Wu C, Lu A, Wang J, Liang J, Sun H, Yang L, Duan S, Berezin AA, Wu C, Zhang B, Wu YL, Tsai YH.   +12 more
europepmc   +1 more source

Substituent Effect in Histamine and Its Impact on Interactions with the G Protein-Coupled Human Receptor H₁ Modelled by Quantum-Chemical Methods. [PDF]

Molecules
Jezuita A, Makowska-Janusik M, Ejsmont K, Marczak W.   +3 more
europepmc   +1 more source

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

Catalytic ester hydroboration promoted by actinide complexes featuring six-membered N-heterocyclic imine ligands and actinide-alkoxides activation. [PDF]

Commun Chem
Makarov K, Fridman N, Eisen MS.
europepmc   +1 more source

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   +2 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   +2 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 Girones
exaly   +3 more sources

A theoretical treatment of Hammett's sigma constants

Recueil Des Travaux Chimiques Des Pays-Bas, 1953
AbstractA theoretical treatment is given of the connection between the structure and the position of a substituent S and the value of σs, from the Hammett equation: log ks/ko = ρ · σs. The theory is based on a wave mechanical calculation of the effect of S on the localisation energy of a reaction. The equations derived make it possible to calculate σs,
exaly   +2 more sources