Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient Method

The Journal of Physical Chemistry. B
Carlos BistafaSylvio Canuto

Abstract

A theoretical study of the solvatochromic shifts of para-nitrophenol ( pNP) and para-nitrophenolate anion ( pNP-) in aqueous solution is presented using a QM/MM methodology with molecular dynamics simulation. The optimized structures in aqueous solution are obtained using both the polarizable continuum and the free-energy gradient methods. For pNP, the calculated redshifts at the CASPT2 (12,10) level are, respectively, 0.71 and 0.94 eV, in good agreement with the experimental ones (0.80-0.83 eV), whereas for pNP-, they are small. The difference between the solvatochromic shifts of pNP and pNP- is calculated as 0.71 eV in good agreement with the experimental one (0.79-0.81 eV). Finally, these shifts are understood in terms of the solvent effect on the solute structure, accurately calculated by the present theoretical treatment.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Jan 10, 1965·Acta Crystallographica·P COPPENS, G M SCHMIDT
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Apr 4, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Maj-Britt Suhr KirketerpSteen Brøndsted Nielsen
Aug 4, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Maj-Britt Suhr KirketerpSteen Brøndsted Nielsen
Oct 16, 2010·Journal of Computational Chemistry·Takuya OkamotoMasataka Nagaoka
Aug 17, 2012·The Journal of Physical Chemistry. B·Herbert C Georg, Sylvio Canuto
Aug 18, 2012·Physical Chemistry Chemical Physics : PCCP·Marius WankoAngel Rubio

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