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Entalpija i Gibsova energija solvatacije protona i elektrona - uticaj solvatacionih modela
Tošović J.a ORCID, Marković S.a ORCID, Milenković D.b ORCID, Marković Z.c
aUniverzitet u Kragujevcu, Prirodno-matematički fakultet, Srbija
bIstraživačko razvojni centar za bioinženjering - BioIRC, Kragujevac, Srbija
cDžavni univerzitet u Novom Pazaru, Srbija

e-adresa: jelena.tosovic@kg.ac.rs, mark@kg.ac.rs, deki82@kg.ac.rs, zmarkovic@np.ac.rs
Projekat:
Dinamika nelinearnih fizičkohemijskih i biohemijskih sistema sa modeliranjem i predviđanjem njihovih ponašanja pod neravnotežnim uslovima (MPNTR - 172015)
Sinteza, modelovanje, fizičko-hemijske i biološke osobine organskih jedinjenja i odgovarajućih kompleksa metala (MPNTR - 172016)

Ključne reči: solvatisani proton; solvatisani elektron; dvadeset rastvarača; solvatacioni model C-PCM
Sažetak
Izvedeno je sistematično ispitivanje entalpije i Gibsove energije solvatacije protona i elektrona u dvadeset rastvarača različite polarnosti. Primenjeno je jedanaest kvantno mehaničkih metoda u kombinaciji sa bazisnim skupom 6-311++G(d,p) i solvatacionim modelom C-PCM. Ustanovljeno je da različite metode rezultiraju u konzistentnim vrednostima za entalpiju i Gibsovu energiju solvatacije protona kod svih rastvarača, dok se odgovarajuće vrednosti za elektron međusobno dosta razlikuju. Minesota funkcionali često vode do nekonzistentnih vrednosti za entalpiju i Gibsovu energiju solvatacije elektrona, što ukazuje na njihovu nepouzdanost kada se primenjuju bez odgovarajućeg solvatacionog modela SMD. Ostale ispitane metode veoma malo zavise od solvatacionog modela. Poređenje rezultata ovog istraživanja sa rezultataima koji su dobijeni uz primenu modela SMD pokazuje da C-PCM proizvodi nešto negativnije (manje pozitivne) entalpije i Gibsove energije solvatacije elektrona, dok su vrednosti za proton manje negativne. Ovakvi rezultati su u saglasnosti i sa podacima iz literature koji se odnose na solvatacioni model IEF-PCM.
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O članku

jezik rada: engleski
vrsta rada: neklasifikovan
DOI: 10.5937/jsscm1602066T
objavljen u SCIndeksu: 25.03.2017.

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