Resolution of Microscopic Protonation Enthalpies of Polyprotic Molecules by Means of Cluster Expansions (CROSBI ID 245785)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Borkovec, Michal ; Čakara, Duško ; Koper, Ger J. M.
engleski
Resolution of Microscopic Protonation Enthalpies of Polyprotic Molecules by Means of Cluster Expansions
Cluster expansion techniques are used to obtain microconstants and microenthalpies of protonation reactions. The approach relies on the analysis of macroscopic protonation constants and protonation enthalpies within a homologous series. Various linear aliphatic polyamines are considered, including 3, 4-tri (spermidine), 3, 4, 3-tet (spermine), and 2, 2, 2, 2-pent. Besides the full resolution of the microscopic protonation equilibria, one obtains information on the temperature dependence of the microstate probabilities. We find that the concentrations of the dominant microspecies increase with increasing temperature. Due to the large negative protonation enthalpies that are typical for amines, higher temperatures generally favor the less protonated species.
Protonation ; Enthalpy ; pK ; Model ; Microscopic ; Site ; Binding
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Podaci o izdanju
116 (14)
2012.
4300-4309
objavljeno
1520-6106
1520-5207
10.1021/jp301164f