Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments Export

@article{citeulike:4085245, abstract = {doi: 10.1021/jp076676z 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.}, author = {Carlotto, Silvia and Polimeno, Antonino and Ferrante, Camilla and Benzi, Caterina and Barone, Vincenzo}, citeulike-article-id = {4085245}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jp076676z}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jp076676z}, day = {1}, doi = {10.1021/jp076676z}, journal = {The Journal of Physical Chemistry B}, keywords = {ab, ab-initio, fluorescence, spectra}, month = {July}, number = {27}, pages = {8106--8113}, posted-at = {2009-02-23 11:05:42}, priority = {2}, title = {Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments}, url = {http://dx.doi.org/10.1021/jp076676z}, volume = {112}, year = {2008} }

TY - JOUR ID - citeulike:4085245 L3 - citeulike-article-id:4085245 N2 - doi: 10.1021/jp076676z 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. IS - 27 JF - The Journal of Physical Chemistry B EP - 8113 TI - Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments VL - 112 SP - 8106 KW - ab KW - ab-initio KW - fluorescence KW - spectra AU - Carlotto, Silvia AU - Polimeno, Antonino AU - Ferrante, Camilla AU - Benzi, Caterina AU - Barone, Vincenzo PY - 2008/07/01/ UR - http://dx.doi.org/10.1021/jp076676z ER -