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Aquation

About: Aquation is a research topic. Over the lifetime, 1443 publications have been published within this topic receiving 17507 citations.


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TL;DR: All of the stationary points on the potential energy surface of the S-->N isomerization and aquation of the Co(NH3)5SCN2+ ion have been investigated with ab initio quantum chemical methods and the computed activation energy for the SCN- substitution via the D mechanism is the highest.
Abstract: All of the stationary points on the potential energy surface of the S → N isomerization and aquation of the Co(NH3)5SCN2+ ion have been investigated with ab initio quantum chemical methods. Also the corresponding anations of the Co(NH3)5OH23+ ion by the N and S ends of SCN- and the substitution of thiocyanate via the D mechanism have been studied. All calculations have been performed by taking into account hydration. The most favorable reaction of Co(NH3)5SCN2+ is the isomerization. It is concerted, follows the I or Id mechanism, depending on the applied criteria, and proceeds via a T-shaped transition state. The aquations of Co(NH3)5SCN2+ and Co(NH3)5NCS2+ and the corresponding inverse reactions, the anations, all proceed via the Id mechanism. The activation energies, calculated for the isomerization and aquation, agree with experiment, and so does the difference of the activation energies for the anations by the two donors of SCN-. This energy difference reflects the disparate nucleophilicities of the N...

11 citations

Journal ArticleDOI
TL;DR: In this article, the equilibrium of a metal acetate, M(OAc)2, with water was studied by cryoscopy, and the equilibrium was found to be 0·6 ± 0·3.

11 citations

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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
20232
20226
202111
202010
201914
20187