On November 30, 2018, Earle Waghorne, W.; O’Farrell, Christina published an article.Product Details of 685-91-6 The title of the article was Solvent Basicity, A Study of Kamlet-Taft β and Gutmann DN Values Using Computationally Derived Molecular Properties. And the article contained the following:
Solvent basicity is recognized as playing a major role in solvation and is included, through empirical basicity parameters, in linear free energy relationships that account for the effects of changes in solvent on chem. reactions. It is reasonable to postulate that the basicity of a solvent mol. reflects some combination of its mol. properties. In the present study, d. functional calculations using the B3LYP functional, and Hartree-Fock calculations have been used to calculate the partial at. charges (using the Hirshfeld and CM5 models), orbital energies, polarizabilities, dipole moments and quadrupolar amplitudes for over one hundred mols. for which there are exptl. values for two basicity parameters, Kamlet and Taft’s hydrogen bond acceptor strength, β, and Gutmann’s donor number, DN, a measure of Lewis basicity. Regression of the exptl. β and DN values against mol. descriptors reflecting the above mol. properties yields a remarkably consistent picture. For both parameters the values for alcs. and amines lie systematically off of the regression lines through the remaining compounds, which include alkanes, aromatics, halogenated alkanes and aromatics, esters, carbonates, carboxylic acids, ketones, ethers, nitriles, phosphates, sulfides and sulfates. Independent of the calculation method or method of estimating the partial at. charges, both exptl. β and DN are essentially determined by two mol. properties: the charge on the most neg. atom of the mol. and the MO from which charge donation would occur. The regression results using any of the fours sets of descriptors (reflecting the two calculation methods and two methods of charge estimation) are remarkably similar for β and DN supporting the view that these are measures of the same “basicity”. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Product Details of 685-91-6
The Article related to kamlet taft gutmann donor number mol property, Phase Equilibriums, Chemical Equilibriums, and Solutions: Nonelectrolytic Solutions and other aspects.Product Details of 685-91-6
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Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics