Integrated approach for modeling the emission fluorescence of 4-(N,N-dimethylamino)benzonitrile in polar environments |
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Authors: | Carlotto Silvia Polimeno Antonino Ferrante Camilla Benzi Caterina Barone Vincenzo |
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Institution: | Dipartimento di Scienze Chimiche, Universita degli Studi di Padova, Via Marzolo 1-35131 Padova, Italy. |
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Abstract: | 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. |
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