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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: Department of Chemistry Faculty of Science, University of Zagreb, 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 : Department of Chemistry Faculty of Science, University of Zagreb, 2020, 24-24

ISBN
978-953-6076-58-1

Skup
Adriatic NMR Conference

Mjesto i datum
Peroj, Hrvatska, 22.-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) ( POIROT)
HRZZ-IP-2014-09-7309 - Razvoj supramolekulskih receptora kationa i aniona (SupraCAR) (Tomišić, Vladislav, HRZZ - 2014-09) ( POIROT)
IP-2013-11-8238 - Računalna rješenja u bioznanostima: Značaj savitljivosti molekula (CompSoLS-MolFlex) (Matthew Smith, David, HRZZ - 2013-11) ( POIROT)
HRZZ-IP-2019-04-9560 - Koordinacijske reakcije makrocikličkih liganada u otopini (MacroSol) (Tomišić, Vladislav, HRZZ - 2019-04) ( POIROT)

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

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: Department of Chemistry Faculty of Science, University of Zagreb, 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 = {Department of Chemistry Faculty of Science, University of Zagreb}, publisherplace = {Peroj, 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 = {Department of Chemistry Faculty of Science, University of Zagreb}, publisherplace = {Peroj, Hrvatska} }




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