Journal ArticleDOI
Relationship between the gas-phase entropies of molecules and their entropies of solvation in water and 1-octanol
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This article is published in Journal of the American Chemical Society.The article was published on 1980-07-01. It has received 314 citations till now. The article focuses on the topics: Solvation.read more
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Solvation thermodynamics of nonionic solutes
Arieh Ben-Naim,Y. Marcus +1 more
TL;DR: In this paper, a generalized process of solvation is defined, and it is argued that the thermodynamics of this solvation process is more informative as compared with other processes suggested before, and numerical examples are presented and compared with some recently published related data.
Journal ArticleDOI
Estimating the Entropic Cost of Self-Assembly of Multiparticle Hydrogen-Bonded Aggregates Based on the Cyanuric Acid·Melamine Lattice
TL;DR: In this article, the entropic component of the free energy of assembly for multiparticle hydrogen-bonded aggregates is analyzed using a model based on balls connected by rigid rods or flexible strings.
Journal ArticleDOI
A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations
TL;DR: A combination of mechanistic probes is used to define the mechanism and an experimental mechanistic free-energy profile for a prototypical Morita Baylis–Hillman reaction in methanol, and the ability of computations to predict the mechanism is critically evaluated.
Journal ArticleDOI
Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?
TL;DR: It is proposed that if one references their transition metal compounds results to the calculated absolute half-cell potential of ferrocene, they can circumvent the additional assumptions necessary to predict a redox couple, and predict trends with a high level of confidence.
Journal ArticleDOI
A Density Functional Study of SN2 Substitution at Square-Planar Platinum(II) Complexes
Jason Cooper,Tom Ziegler +1 more
TL;DR: In this paper, the authors studied the energy and reaction path in a series of S(N)2 substitution reactions at square-planar Pt(II) complexes by the application of density functional theory.
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