Theoretical Study of the Preferential Solvation Effect on the Solvatochromic Shifts of para-Nitroaniline

The origin of the nonlinear solvatochromic shift of para-nitroaniline was investigated using a mean-field sequential QM/MM method, with electron transitions computed at the CASPT2/cc-pVDZ level. Experimental data shows that the solvatochromic shift has a strong nonlinear behavior in certain solvent...

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Veröffentlicht in:	The journal of physical chemistry. B 2013-02, Vol.117 (8), p.2466-2474
Hauptverfasser:	Frutos-Puerto, Samuel, Aguilar, Manuel A, Fdez. Galván, Ignacio
Format:	Artikel
Sprache:	eng
Schlagworte:	Asymmetry Chemistry Cyclohexane Exact sciences and technology General and physical chemistry Hydrogen bonds Nonlinearity Solutions Solvation Solvent effect Solvents Triethylamine
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