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A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster - implications for the hydrophobic effect.
Autorzy
Rok wydania
2012
Czasopismo
Computational and Theoretical Chemistry
Numer woluminu
990
Strony
214-221
DOI
10.1016/j.comptc.2011.11.022
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The physical explanation for the hydrophobic effect has been the subject of disagreement. Physical organic chemists tend to use an explanation related to pressure, while many biochemists prefer an explanation that involves decreased entropy of the aqueous solvent. We present DFT calculations at the B3LYP/6-31G(d,p) and X3LYP/6-31G(d,p) levels on the solvation of three noble gases (Ne, Ar, and Kr) in clusters of 50 waters. Vibrational analyses show no substantial decreases in the vibrational entropies of the waters in any of the three clusters. The observed positive free energies of transfer from the gas phase or from nonpolar solvents to water appear to be due to the work needed to make a suitable hole in the aqueous solvent. We distinguish between hydrophobic solvations (explicitly studied here) and the hydrophobic effect that occurs when a solute (or transition state) can decrease its volume through conformational change (which is not possible for the noble gases).
Słowa kluczowe
hydrophobic, DFT, Water, solvation
Adres publiczny
https://doi.org/10.1016/j.comptc.2011.11.022
Strona internetowa wydawcy
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