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Pregled bibliografske jedinice broj: 1080941

Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols

Usenik, Andrea; Leko, Katarina; Hanževački, Marko; Brkljača, Zlatko; Pičuljan, Katarina; Petrović Peroković, Vesna; Car, Željka; Ribić, Rosana; Požar, Josip
Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols // Adriatic NMR Conference : book of abstracts / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena (ur.).
Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2020. str. 24-24 (pozvano predavanje, nije recenziran, sažetak, znanstveni)

CROSBI ID: 1080941 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols

Autori
Usenik, Andrea ; Leko, Katarina ; Hanževački, Marko ; Brkljača, Zlatko ; Pičuljan, Katarina ; Petrović Peroković, Vesna ; Car, Željka ; Ribić, Rosana ; Požar, Josip

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Adriatic NMR Conference : book of abstracts / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena - Zagreb : Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2020, 24-24

ISBN
978-953-6076-58-1

Skup
4th Adriatic NMR conference 2020

Mjesto i datum
Peroj, Hrvatska; Vodnjan, Hrvatska, 22.09.2020. - 24.09.2020

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
Hydrophobic effect ; solvophobic effect ; inclusion complex ; complexation thermodynamics ; cyclodextrins ; cucurbit[7]uril ; mannoconjugates

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
HRZZ-IP-2014-09-7899 - Sinteza, strukturna analiza i biološka evaluacija peptidomimetika i glikonjugata (PEPTGLYCOSAR) (Tomić-Pisarović, Srđanka, HRZZ - 2014-09) ( CroRIS)
HRZZ-IP-2014-09-7309 - Razvoj supramolekulskih receptora kationa i aniona (SupraCAR) (Tomišić, Vladislav, HRZZ - 2014-09) ( CroRIS)
IP-2013-11-8238 - Računalna rješenja u bioznanostima: Značaj savitljivosti molekula (CompSoLS-MolFlex) (Matthew Smith, David, HRZZ - 2013-11) ( CroRIS)
HRZZ-IP-2019-04-9560 - Koordinacijske reakcije makrocikličkih liganada u otopini (MacroSol) (Tomišić, Vladislav, HRZZ - 2019-04) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb,
Sveučilište Sjever, Koprivnica

Profili:

Avatar Url Marko Hanževački (autor)

Avatar Url Zlatko Brkljača (autor)

Avatar Url Rosana Ribić (autor)

Avatar Url Katarina Pičuljan (autor)

Avatar Url Andrea Usenik (autor)

Avatar Url Željka Car (autor)

Avatar Url Katarina Leko (autor)

Avatar Url Josip Požar (autor)

Avatar Url Vesna Petrović-Peroković (autor)

adriatic-nmr-conference.chem.pmf.hr

Citiraj ovu publikaciju:

Usenik, Andrea; Leko, Katarina; Hanževački, Marko; Brkljača, Zlatko; Pičuljan, Katarina; Petrović Peroković, Vesna; Car, Željka; Ribić, Rosana; Požar, Josip
Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols // Adriatic NMR Conference : book of abstracts / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena (ur.).
Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2020. str. 24-24 (pozvano predavanje, nije recenziran, sažetak, znanstveni)
Usenik, A., Leko, K., Hanževački, M., Brkljača, Z., Pičuljan, K., Petrović Peroković, V., Car, Ž., Ribić, R. & Požar, J. (2020) Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols. U: Bregović, N., Namjesnik, D., Novak, P. & Parlov Vuković, J. (ur.)Adriatic NMR Conference : book of abstracts.
@article{article, author = {Usenik, Andrea and Leko, Katarina and Han\v{z}eva\v{c}ki, Marko and Brklja\v{c}a, Zlatko and Pi\v{c}uljan, Katarina and Petrovi\'{c} Perokovi\'{c}, Vesna and Car, \v{Z}eljka and Ribi\'{c}, Rosana and Po\v{z}ar, Josip}, year = {2020}, pages = {24-24}, keywords = {Hydrophobic effect, solvophobic effect, inclusion complex, complexation thermodynamics, cyclodextrins, cucurbit[7]uril, mannoconjugates}, isbn = {978-953-6076-58-1}, title = {Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols}, keyword = {Hydrophobic effect, solvophobic effect, inclusion complex, complexation thermodynamics, cyclodextrins, cucurbit[7]uril, mannoconjugates}, publisher = {Prirodoslovno-matemati\v{c}ki fakultet Sveu\v{c}ili\v{s}ta u Zagrebu}, publisherplace = {Peroj, Hrvatska; Vodnjan, Hrvatska} }
@article{article, author = {Usenik, Andrea and Leko, Katarina and Han\v{z}eva\v{c}ki, Marko and Brklja\v{c}a, Zlatko and Pi\v{c}uljan, Katarina and Petrovi\'{c} Perokovi\'{c}, Vesna and Car, \v{Z}eljka and Ribi\'{c}, Rosana and Po\v{z}ar, Josip}, year = {2020}, pages = {24-24}, keywords = {Hydrophobic effect, solvophobic effect, inclusion complex, complexation thermodynamics, cyclodextrins, cucurbit[7]uril, mannoconjugates}, isbn = {978-953-6076-58-1}, title = {Melting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols}, keyword = {Hydrophobic effect, solvophobic effect, inclusion complex, complexation thermodynamics, cyclodextrins, cucurbit[7]uril, mannoconjugates}, publisher = {Prirodoslovno-matemati\v{c}ki fakultet Sveu\v{c}ili\v{s}ta u Zagrebu}, publisherplace = {Peroj, Hrvatska; Vodnjan, Hrvatska} }

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