UNIVERSI
TÄ
TS-
BIBLIOTHEK
P
ADERBORN
Anmelden
Menü
Menü
Start
Hilfe
Blog
Weitere Dienste
Neuerwerbungslisten
Fachsystematik Bücher
Erwerbungsvorschlag
Bestellung aus dem Magazin
Fernleihe
Einstellungen
Sprache
Deutsch
Deutsch
Englisch
Farbschema
Hell
Dunkel
Automatisch
Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist
gegebenenfalls
nur via VPN oder Shibboleth (DFN-AAI) möglich.
mehr Informationen...
Universitätsbibliothek
Katalog
Suche
Details
Zur Ergebnisliste
Ergebnis 13 von 45
Datensatz exportieren als...
BibTeX
Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules
International journal of quantum chemistry, 2004-05, Vol.99 (3), p.161-178
Alagona, Giuliano
Ghio, Caterina
Nagy, Peter I.
2004
Volltextzugriff (PDF)
Details
Autor(en) / Beteiligte
Alagona, Giuliano
Ghio, Caterina
Nagy, Peter I.
Titel
Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules
Ist Teil von
International journal of quantum chemistry, 2004-05, Vol.99 (3), p.161-178
Ort / Verlag
New York: John Wiley & Sons, Inc
Erscheinungsjahr
2004
Quelle
Wiley Online Library All Journals
Beschreibungen/Notizen
Free energies of hydration (FEH) have been computed for 13 neutral and nine ionic species as a difference of theoretically calculated Gibbs free energies in solution and in the gas phase. In‐solution calculations have been performed using both SCIPCM and PCM polarizable continuum models at the density functional theory (DFT)/B3LYP and ab initio Hartree–Fock levels with two basis sets (6‐31G* and 6‐311++G**). Good linear correlation has been obtained for calculated and experimental gas‐phase dipole moments, with an increase by ∼30% upon solvation due to solute polarization. The geometry distortion in solution turns out to be small, whereas solute polarization energies are up to 3 kcal/mol for neutral molecules. Calculation of free energies of hydration with PCM provides a balanced set of values with 6‐31G* and 6‐311++G** basis sets for neutral molecules and ionic species, respectively. Explicit solvent calculations within Monte Carlo simulations applying free energy perturbation methods have been considered for 12 neutral molecules. Four different partial atomic charge sets have been studied, obtained by a fit to the gas‐phase and in‐solution molecular electrostatic potentials at in‐solution optimized geometries. Calculated FEH values depend on the charge set and the atom model used. Results indicate a preference for the all‐atom model and partial charges obtained by a fit to the molecular electrostatic potential of the solute computed at the SCIPCM/B3LYP/6‐31G* level. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Sprache
Englisch
Identifikatoren
ISSN: 0020-7608
eISSN: 1097-461X
DOI: 10.1002/qua.20117
Titel-ID: cdi_crossref_primary_10_1002_qua_20117
Format
–
Schlagworte
charge parameterization
,
continuum solvent
,
explicit solvent
,
free energy of hydration
,
PCM and SCIPCM applications
Weiterführende Literatur
Empfehlungen zum selben Thema automatisch vorgeschlagen von
bX