Integrated approach for modeling the emission fluorescence of 4-(N,N-dimethylamino)benzonitrile in polar environments.
A stochastic model for the interpretation of the emission fluorescence of 4-( N, N-dimethylamino)benzonitrile (DMABN) is discussed. We proceed by reviewing the stochastic modeling approach ( Polimeno, A. ; Barbon, A. ; Nordio, P. L. ; Rettig, W. J. Phys. Chem. 1994, 98, 12158 ), in which internal degrees of freedom are coupled with an effective solvent relaxation variable. Potential energy surfaces are obtained using a reliable but computationally cost-effective quantum mechanical (QM) approach, and estimates of dissipative parameters are calculated on the basis of direct hydrodynamic arguments. Emission fluorescence is estimated by solving numerically a diffusion/sink/source equation for the stationary population of excited state and compared to emission fluorescence of DMABN measured experimentally.
Carlotto
Silvia
S
Dipartimento di Scienze Chimiche, Universita degli Studi di Padova, Via Marzolo 1-35131 Padova, Italy.
Polimeno
Antonino
A
Ferrante
Camilla
C
Benzi
Caterina
C
Barone
Vincenzo
V