Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Theoretical investigation of the complexation of crown ethers and crown ethers of fulleropyrrolidine with (CH3)(x)NH4-x+, x=0-4
Δημιουργός/Συγγραφέας:	[EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula
Εκδότης:	Royal Society of Chemistry
Τόπος έκδοσης:	CAMBRIDGE
Ημερομηνία:	2011
Γλώσσα:	Αγγλικά
ISSN:	1463-9076
DOI:	10.1039/c0cp00180e
Περίληψη:	The electronic and geometric structures of dibenzo-12-crown-4, dibenzo-18-crown-6, and dibenzo-24-crown-8 ethers, and dibenzo-18-crown-6 ether of fullero-N-methylpyrrolidine and their complexes with (CH3)(x)NH4-x+, x = 0-4 were investigated by employing density functional theory (B3LYP, M05-2X, M06-2X, MPWBIK and B2PLYP-D) in conjunction with three basis sets. Different energetic minima have been identified for all of the above molecules and complexes in the gas phase as well as in CHCl3 solvent. We report geometries, complexation energies and some thermochemical data. For increasing values of x, the complexation energies, corrected for the basis set superposition error range from 3.29 to 0.73 eV in the gas phase and from 1.56 to 0.13 eV in the CHCl3 solvent. In the case of the largest crown ethers, the 24-crown-8 ethers are folded around the ammonium cation so as to maximize the number of hydrogen bonds formed and present the largest complexation energies. Finally, the presence of fullero-N-methylpyrrolidine, attached to the crown ethers, does not change the complexation energies substantially.
Τίτλος πηγής δημοσίευσης:	Physical Chemistry Chemical Physics
Τόμος/Κεφάλαιο:	13
Τεύχος:	3
Σελίδες:	954-965
Θεματική Κατηγορία:	[EL] Χημεία (Γενικά)[EN] Chemistry (General) [EL] Φυσική[EN] Physics
Λέξεις-Κλειδιά:	Chemistry, Physical Physics, Atomic, Molecular & Chemical
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
EU Grant identifier:	info:eu-repo/grantAgreement/EC/FP7/201729
Κάτοχος πνευματικών δικαιωμάτων:	© ROYAL SOC CHEMISTRY
Ηλεκτρονική διεύθυνση περιοδικού (link) :	http://www.rsc.org/Publishing/Journals/CP/index.asp
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο