Results 1 to 10 of about 136,748 (262)

Linear Free Energy Relationships in Electrostatic Catalysis

ACS Catalysis, 2022
The use of electric fields to modify chemical reactions is a promising, emerging technique in catalysis. However, there exist few guiding principles, and rational design requires assumptions about the transition state or explicit atomistic calculations.
Norah M. Hoffmann, Xiao Wang, Timothy C. Berkelbach   +2 more
openaire   +4 more sources

Relook on the Linear Free Energy Relationships Describing the Partitioning Behavior of Diverse Chemicals for Polyethylene Water Passive Samplers [PDF]

ACS Omega, 2021
Muhammad Irfan Khawar, Deedar Nabi
doaj   +2 more sources

Effect of the solvent on the chromatographic selectivity in reversed-phase and HILIC

Advances in Sample Preparation, 2023
In this work, the characterization of several reversed-phase and HILIC chromatographic systems is presented by means of the Abraham's solvation parameter model, focusing on the impact of solute polarizability, dipolarity, hydrogen bonding, and molecular ...
Xavier Subirats, Laura Casanovas, Lídia Redón, Martí Rosés   +3 more
doaj   +1 more source

Abraham Solvation Parameter Model: Revised Predictive Expressions for Solute Transfer into Polydimethylsiloxane Based on Much Larger and Chemically Diverse Datasets

Compounds, 2023
Updated Abraham model correlations are reported for the transfer of organic solutes and inorganic gases to a polydimethylsiloxane coating from both water and the gas phase based on published experimental data for more than 220 different compounds.
Amy Zhou, Laine Longacre, Ramya Motati, William E. Acree   +3 more
doaj   +1 more source

13C- and 1H-NMR substituent-induced chemical shifts in N(1)-(4-substituted phenyl)-3-cyano-4,6-dimethyl-2-pyridones [PDF]

Journal of the Serbian Chemical Society, 2008
The 13C- and 1H-NMR chemical shifts of thirteen N(1)-(4-substituted phenyl)-3-cyano-4,6-dimethyl-2-pyridones were measured in deuterated dimethyl sulfoxide (DMSO-d6). The correlation analysis for the substituent-induced chemical shifts (SCS) with sigmap,
BRATISLAV Z. JOVANOVIC, GORDANA G. USCUMLIC, DUSAN Z. MIJIN, NATASA V. VALENTIC, ALEKSANDAR D. MARINKOVIC   +4 more
doaj   +3 more sources

Thermodynamics-Based Model Construction for the Accurate Prediction of Molecular Properties From Partition Coefficients

Frontiers in Chemistry, 2021
Developing models for predicting molecular properties of organic compounds is imperative for drug development and environmental safety; however, development of such models that have high predictive power and are independent of the compounds used is ...
Deliang Chen, Xiaoqing Huang, Yulan Fan
doaj   +1 more source

A survey on the characterization and biological activity of isatin derivatives [PDF]

Journal of the Serbian Chemical Society, 2020
The derivatives of isatin have already been known to display a variety of biological activities. Therefore, the studies on their activity and its relation to structure have recently become a popular subject for investigation.
Drmanić Saša Ž., Petrović Predrag, Brkić Dominik R., Marinković Aleksandar D., Nikolić Jasmina B.   +4 more
doaj   +1 more source

DFT Investigation of Hydrogen Atom Abstraction from NHC-Boranes by Methyl, Ethyl and Cyanomethyl Radicals—Composition and Correlation Analysis of Kinetic Barriers

Molecules, 2020
Understanding the hydrogen atom abstraction (HAA) reactions of N-heterocyclic carbene (NHC)-boranes is essential for extending the practical applications of boron chemistry.
Hong-jie Qu, Lang Yuan, Cai-xin Jia, Hai-tao Yu, Hui Xu   +4 more
doaj   +1 more source

Gaseous-phase proton affinity of anilines: A quantum chemical evaluation and discussion in view of aqueous basicity [PDF]

Journal of the Serbian Chemical Society, 2001
Using the PM3 method, enthalpies and free energies of the gaseous-phase proton affinity (PA) have been computed for aniline and 62 of its derivatives with different kinds of electron-donor and electron-acceptor substitution in the aromatic ring and at ...
RIMMA K. CHERNOVA, SERGEI YU. DORONIN, INNA M. UCHAEVA, ALEXEI N. PANKRATOV   +3 more
doaj   +3 more sources

Characterizing the Properties of Anion-Binding Bis(cyclopeptides) with Solvent-Independent Energy Increments

Chemistry, 2022
The binding energies of 121 complexes between anions and bis(cyclopeptides) differing in the structure and the number of linking units between the two cyclopeptide rings were analyzed. These Gibbs free energies were obtained in earlier work for different
Stefan Kubik
doaj   +1 more source