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Titolo:
SOLVENT EFFECTS ON MOLECULAR-SPECTRA .3. ABSORPTION TO AND EMISSION FROM THE LOWEST SINGLET (N,PI-ASTERISK) STATE OF DILUTE PYRIMIDINE IN WATER
Autore:
ZENG J; HUSH NS; REIMERS JR;
Indirizzi:
UNIV SYDNEY,DEPT PHYS & THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
The Journal of chemical physics
fascicolo: 3, volume: 99, anno: 1993,
pagine: 1508 - 1521
SICI:
0021-9606(1993)99:3<1508:SEOM.A>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
ALPHA,OMEGA-DIPYRIDYL TRANS-POLYENES; PERIODIC BOUNDARY-CONDITIONS; COMPUTER-SIMULATED FLUIDS; ELECTRON-TRANSFER; REACTION-FIELD; BIS(PENTAAMMINERUTHENIUM) COMPLEXES; EQUILIBRIUM PROPERTIES; OCCUPATION NUMBERS; CHEMICAL PROCESSES; BRIDGED SYSTEMS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
87
Recensione:
Indirizzi per estratti:
Citazione:
J. Zeng et al., "SOLVENT EFFECTS ON MOLECULAR-SPECTRA .3. ABSORPTION TO AND EMISSION FROM THE LOWEST SINGLET (N,PI-ASTERISK) STATE OF DILUTE PYRIMIDINE IN WATER", The Journal of chemical physics, 99(3), 1993, pp. 1508-1521

Abstract

A model is developed for the solvent shift of the center of an electronic absorption or emission band and is applied to the interpretation of the spectra of dilute pyrimidine in water. It is based on the use of standard simulation techniques such as molecular dynamics and Monte Carlo to calculate the liquid structure around the chromophore in its initial electronic state; the solvent shift is then deduced by considering the changes in the electrostatic distribution of the chromophore on vertical Franck-Condon excitation. During the solvent-shift evaluation only, spherical boundary conditions are used and the sample, containing both the solute and a large number of explicitly polarizable solvent molecules, is placed inside a dielectric continuum. The results show that the solvent shifts of both the absorption and fluorescence spectra of pyrimidine in water are comprised of approximately equal contributions from specific hydrogen-bonding interactions and long-range-plus-nonspecific dipole solvation effects. The solvent shift is shown to be very sensitive to the structure of the liquid. A specific aim of our approach is to develop a method applicable to molecular electronicdevices, and to inorganic complexes.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/11/20 alle ore 10:13:17