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Titolo:
Organic monolayers as mimics of liquid/liquid interfaces: Molecular dynamics study of electronic spectra and solvent dynamics
Autore:
Squitieri, E; Benjamin, I;
Indirizzi:
Cent Univ Venezuela, Fac Ciencias, Escuela Quim, Caracas, Venezuela Cent Univ Venezuela Caracas Venezuela Escuela Quim, Caracas, Venezuela Univ Calif Santa Cruz, Dept Chem, Santa Cruz, CA 95064 USA Univ Calif Santa Cruz Santa Cruz CA USA 95064 m, Santa Cruz, CA 95064 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 27, volume: 105, anno: 2001,
pagine: 6412 - 6419
SICI:
1520-6106(20010712)105:27<6412:OMAMOL>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
SELF-ASSEMBLED MONOLAYERS; SOLVATION DYNAMICS; LIQUID INTERFACES; WATER; SIMULATIONS; SURFACES; SPECTROSCOPY; POLAR; FORCE; REFLECTION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
53
Recensione:
Indirizzi per estratti:
Indirizzo: Benjamin, I Cent Univ Venezuela, Fac Ciencias, Escuela Quim, Caracas, Venezuela Cent Univ Venezuela Caracas Venezuela m, Caracas, Venezuela
Citazione:
E. Squitieri e I. Benjamin, "Organic monolayers as mimics of liquid/liquid interfaces: Molecular dynamics study of electronic spectra and solvent dynamics", J PHYS CH B, 105(27), 2001, pp. 6412-6419

Abstract

The electronic spectra and the solvation dynamics following the electronictransition of a chromophore attached to the interface between water and a self-assembled hydrocarbon monolayer are examined by molecular dynamics computer simulations and are compared with the same chromophore undergoing thesame electronic transitions at the water/nonane interface. Two different self-assembled monolayers are considered, One is made of only C18H38 molecules giving rise to a smooth surface, and one is made of a 1:1 random mixtureof C18H38 and C22H46 molecules giving rise to a rough surface. Different choices of the chromophore charge distribution and its location at the interface are considered and provide insight into different microscopic factors which influence the electronic line shape and the water dynamic response. We find that the electronic spectrum of the chromophore at the interface between water and a self-assembled hydrocarbon monolayer is very similar to the spectrum calculated when the same chromophore is located at the water/nonane interface, with variations which are consistent with the structure of the interface and, in particular, the degree of exposure of the chromophore to interfacial water molecules. The same observation applies to the water dynamic response, with the exception that slow components of water dynamics at the normal liquid/liquid interface (which can be shown to be due to microscopic capillary waves) are missing at the water/self-assembled monolayer interface.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 23/09/20 alle ore 05:47:35