Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a pi-extended TTF derivative
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/c0cp02665d
Περίληψη:	The present work is a theoretical investigation on supramolecular complexes of a fullerene crown ether (A and B isomers) with a derivative of pi-extended tetrathiafulvalene (T). The geometry and the electronic structure of seven different conformers of the complex of dibenzo-18-crown-6 ether of fullero-N-methylpyrrolidine with a N-benzyl-N-(4-{[9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracen-2-yl]ethynyl}benzyl)ammonium cation were determined. We calculated the complexation energies and the absorption spectra, i.e., the lowest 50 excited electronic states of the complexes have been determined at the ground state optimum geometry. All calculations were carried out employing the density functional theory (DFT) and the time-dependent DFT, using the B3LYP, CAM-B3LYP, omega B97X-D, and M06-2X functionals in conjunction with the 6-31G(d, p) basis set. Various types of van der Waals interactions are observed in the complexes. Conformer complexation energies (CE) range from 2.54 to 2.14 eV in the gas phase and from 1.75 to 1.34 eV in CHCl(3) solvent at the omega B97X-D/6-31G(d, p)//M06-2X/6-31G(d, p) level of theory. There are three major features at about 390, 330, and 290 nm in the calculated absorption spectra of all the conformers. The major peaks correspond to T -> T, T -> T/F (electron density in both T and the fullerene F of B) and to T -> F transitions, depending on the particular conformer. Other charge transfer T -> F transitions are observed close to the T -> T transition, indicating the possibility of photoinduced electron transfer in all these complexes.
Τίτλος πηγής δημοσίευσης:	Physical Chemistry Chemical Physics
Τόμος/Κεφάλαιο:	13
Τεύχος:	25
Σελίδες:	11965-11975
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