Pregled bibliografske jedinice broj: 913890
Resolution of Microscopic Protonation Enthalpies of Polyprotic Molecules by Means of Cluster Expansions
Resolution of Microscopic Protonation Enthalpies of Polyprotic Molecules by Means of Cluster Expansions // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 116 (2012), 14; 4300-4309 doi:10.1021/jp301164f (međunarodna recenzija, članak, znanstveni)
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Naslov
Resolution of Microscopic Protonation Enthalpies of Polyprotic Molecules by Means of Cluster Expansions
Autori
Borkovec, Michal ; Čakara, Duško ; Koper, Ger J. M.
Izvornik
The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical (1520-6106) 116
(2012), 14;
4300-4309
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Protonation ; Enthalpy ; pK ; Model ; Microscopic ; Site ; Binding
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
- MEDLINE
