Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Aromaticity and chemical bonding of chalcogen-bonded capsules featuring enhanced magnetic anisotropy
Δημιουργός/Συγγραφέας:	[EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula Rahman, Faiz-Ur Ballester, Pablo Rebek, Julius Yu, Yang
Εκδότης:	Wiley
Ημερομηνία:	2020-10-02
Γλώσσα:	Αγγλικά
DOI:	10.1002/cphc.202000654
Άλλο:	32725859
Περίληψη:	We present a theoretical study of chalcogen bonded container capsules (AX +AX ) where X=O, S, Se, and Te, and their encapsulation complexes with n-C9 H20 (n-C9 H20 @AX +AX ). Both Se and Te encapsulation complexes have significant experimental and computed binding energies, analogous to the hydrogen bonded counterparts, while the S and O capsules and their encapsulation complexes show only weak binding energies, which are attributed to different types of bonding: chalcogen S⋅⋅⋅N bonds for S-capsules and π-π stacking and weak hydrogen bonds for the O case. All AX +AX and C9 H20 @AX +AX present unusually high magnetic anisotropies in their interiors. The 1 H NMR spectra of the encapsulation complexes display the proton signals of the encapsulated n-nonane highly upfield shifted, in agreement with the available experimental data for the Se capsule. We found that different factors contribute to the observed magnetic anisotropy of the capsule's interior: for the Te capsule the most important factor is Te's large polarizability; for the O analogue the inductive effects produced by the electronegative nature of the O and N heteroatoms; and for the S and Se capsules, the polarizability of the heteroatoms combines with electric field effects.
Τίτλος πηγής δημοσίευσης:	Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry
Τόμος/Κεφάλαιο:	21
Τεύχος:	19
Σελίδες:	2187-2195
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Capsules Cavitands Chalcogen bonging Density functional theory Magnetic anisotropy Molecular recognition
Κάτοχος πνευματικών δικαιωμάτων:	Copyright © 2020 Wiley-VCH GmbH.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202000654
Ηλεκτρονική διεύθυνση περιοδικού (link) :	https://chemistry-europe.onlinelibrary.wiley.com/journal/14397641
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο