Solvatochromism of the π* ← n transition
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Alex H. De Vries; Piet Th. Van Duijnen
📂
Article
📅
1996
🏛
John Wiley and Sons
🌐
English
⚖ 778 KB
The solvent shift of the T \* + n transition of acetone in water, acetonitrile, and tetrachloromethane was calculated in a combined quantum mechanical-classical mechanical approach, using both dielectric continuum and explicit, polarizable molecular solvent models. The explicit modeling of solvent p