1. Home page
  2. Search

Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a pi-extended TTF derivative

This item is provided by the institution :
National Hellenic Research Foundation (NHRF)   

Repository :
Helios - Repository of the National Hellenic Research Foundation (NHRF)  | repositories EKT   

see the original item page
in the repository's web site and access all digital files if the item*



Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a pi-extended TTF derivative
Θεοδωρακοπούλου, Γιαννούλα
Πετσαλάκης, Ιωάννης Δ.
Τζέλη, Δήμητρα
Άρθρο σε επιστημονικό περιοδικό
2011
CAMBRIDGE
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.
Φυσική (EL)
Χημεία (Γενικά) (EL)
Chemistry (General) (EN)
Physics (EN)
Physics, Atomic, Molecular & Chemical (EL)
Chemistry, Physical (EL)
English
Royal Society of Chemistry
Physical Chemistry Chemical Physics
© ROYAL SOC CHEMISTRY
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)