Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Theoretical investigation on the binding of alkyl halides and cyclohexyl halides in water-soluble cavitands
Δημιουργός/Συγγραφέας:	[EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula Rebek, Julius
Εκδότης:	Elsevier B.V.
Ημερομηνία:	2019
Γλώσσα:	Αγγλικά
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2019.05.007
Περίληψη:	Encapsulation complexes of hexyl- and cyclohexyl-halides in water soluble cavitands with urea rims have been investigated by DFT calculations. In agreement with experiment, the most stable conformations of the different encapsulated halides have the halide at the rim of the cavity, or “up”. The possibility of halogen bonding of Br to the resorcinarenes of the cavitand is suggested by the near degeneracy of “up” and “down” conformations found in encapsulated bromides. In the calculations, in addition to the implicit inclusion of the solvent, explicit addition of water molecules at the rim of the tetra-urea cavitand is found to be necessary.
Τίτλος πηγής δημοσίευσης:	Chemical Physics Letters
Τόμος/Κεφάλαιο:	728
Σελίδες:	174-180
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2019 Elsevier B.V.
Σημειώσεις:	National Science Foundation, NSF: CHE 1506266; European Commission, EC; European Regional Development Fund, FEDER IDP, DT, and GT acknowledge support of this work by the project “Advanced Materials and Devices” (MIS 5002409) which is implemented under the “Action for the Strategic Development on the Research and Technological Sector”, funded by the Operational Programme “ Competitiveness, Entrepreneurship and Innovation ” ( NSRF 2014-2020 ) and co-financed by Greece and the European Union ( European Regional Development Fund ). JR is grateful for support from the US National Science Foundation ( CHE 1506266 ).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο