http://www.cnr.it/ontology/cnr/individuo/prodotto/ID55063
Ion-Pairing of Octyl Viologen Diiodide in Low-Polar Solvents: An Experimental and Computational Study (Articolo in rivista)
- Type
- Label
- Ion-Pairing of Octyl Viologen Diiodide in Low-Polar Solvents: An Experimental and Computational Study (Articolo in rivista) (literal)
- Anno
- 2008-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1021/jp802747h (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova (literal)
- Titolo
- Ion-Pairing of Octyl Viologen Diiodide in Low-Polar Solvents: An Experimental and Computational Study (literal)
- Abstract
- We have investigated the ion-pairing and solvent effect on the NMR and UV/vis spectra of 1,1?-di-n-octyl-
4,4?-bipyridinium diiodide in various solvents. A strikingly different behavior is observed in the low polar
solvent dichloromethane. A large deshielding of the meta bipyridinium core resonance occurs and charge
transfer (CT) transitions are observed in the visible region due to the formation of ion-pairs. The CT bands
show a marked blue-shift as the polarity of the solvent is increased. Experimental data have been compared
with the results of DFT calculations of proton's chemical shifts and TD-DFT calculations of the vertical
electronic transitions of model ion-pairs (using the smaller methyl viologen dication) in the gas phase and
after the inclusion of the solvent reaction field by means of the PCM scheme. Different geometrical
arrangements of the ion-pairs have been investigated, and the direct and indirect solvent effect has been
elucidated. A good agreement is obtained which allows one to get insights concerning the CT transitions of
this system and the geometry of the ion-pairs in solution of low-polar solvents. (literal)
- Prodotto di
- Autore CNR
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