Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols (CROSBI ID 694125)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa
Podaci o odgovornosti
Usenik, Andrea ; Leko, Katarina ; Hanževački, Marko ; Brkljača, Zlatko ; Pičuljan, Katarina ; Petrović Peroković, Vesna ; Car, Željka ; Ribić, Rosana ; Požar, Josip
engleski
Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols
The temperature and solvent effect on the complexation of various guests with α-, β- and γ-cyclodextrin and cucurbit[7]uril was explored experimentally and by means of molecular dynamics simulations. The stability constants of all investigated complexes were by far the highest with cucurbit[7]uril in water. A pronounced temperature dependence of ΔrH° and ΔrS°, resulting in almost complete enthalpy- entropy compensation was observed solely in water. The complexation thermodynamics was in line with classical rationale of the hydrophobic effect at lower temperatures, and the non-classical explanation at higher ones. Unlike in water, the hosting in formamide and ethylene glycol could be attributed to non- classical solvophobic effect. The optimized inclusion complex structures corresponded to those deduced by means of NMR spectroscopy and the experimentally obtained and calculated ΔrG° were in very good agreement. The carried out research bridged the gap between the classical and non-classical rationale of hydrophobic effect and demonstrated that solvophobically driven formation of inclusion complexes is not a water-limited phenomenon. However, among explored structured solvents, water stood out as unique solvation and complexation medium.
Hydrophobic effect ; solvophobic effect ; inclusion complex ; complexation thermodynamics ; cyclodextrins ; cucurbit[7]uril ; mannoconjugates
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Podaci o prilogu
24-24.
2020.
objavljeno
Podaci o matičnoj publikaciji
Adriatic NMR Conference : book of abstracts
Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena
Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu
978-953-6076-58-1
Podaci o skupu
4th Adriatic NMR conference 2020
pozvano predavanje
22.09.2020-24.09.2020
Peroj, Hrvatska; Vodnjan, Hrvatska