Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	The role of the host-guest interactions in the relative stability of compressed encapsulated homodimers and heterodimers of amides and carboxylic acids
Δημιουργός/Συγγραφέας:	[EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula Ajami, Dariush Rebek, Julius
Εκδότης:	Springer Science and Business Media, LLC
Ημερομηνία:	2014
Γλώσσα:	Αγγλικά
ISSN:	1432-881X
DOI:	10.1007/s00214-014-1503-8
Περίληψη:	A theoretical study has been carried out on the encapsulation of heterodimers and homodimers of p-methylbenzoic acid, p-ethylbenzoic acid, p-methylbenzamide, and p-ethylbenzamide molecules in reversible capsules with a very limited cavity. The drastic compression of the guests in the capsules has been studied by density functionally theory employing the M06-2X and ωB97X-D functionals with the 6-31G(d,p) basis set following preliminary calculations by the fast ONIOM[M06-2X/6-31G(d,p):PM6] methodology. Both functionals are in agreement with respect to the geometry, the interaction energies between the monomers and the relative ordering of the isomers. We found that encapsulation is favorable even for the larger p-ethyl compounds, but complexes of encapsulated dimers lie more than 4 kcal/mol above complexes with two non-interacting encapsulated monomers. The monomers prefer to be by themselves in the host. This is the reason why the present encapsulated dimers have not been found experimentally. The relative stability of the encapsulated complexes is reversed compared to complexes in a large cavity (Tzeli et al. in J Am Chem Soc 133:16977, 2012). This shows the possibility of separation of competitive guests via reversible encapsulation under appropriate conditions.
Τίτλος πηγής δημοσίευσης:	Theoretical Chemistry Accounts
Τόμος/Κεφάλαιο:	133
Τεύχος:	7
Σελίδες:	1-14
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Amide Carboxylic acid Compression DFT calculations Encapsulation Hydrogen bonding
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2014 Springer-Verlag Berlin Heidelberg.
Σημειώσεις:	European Commission, EC; General Secretariat for Research and Technology, GSRT; European Regional Development Fund, ERDF Financial support from GSRT and the EC through the European Fund for Regional Development, NSRF 2007–2013 action Development of Research Centers—KPHPIS, project “NewMultifunctional Nanostructured Materials and Devices—POLYNANO” to GT and IDP is acknowledged.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο