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Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π–π* transition

✍ Scribed by Barreto, Rafael C.; Coutinho, Kaline; Georg, Herbert C.; Canuto, Sylvio


Book ID
126516561
Publisher
Royal Society of Chemistry
Year
2009
Tongue
English
Weight
904 KB
Volume
11
Category
Article
ISSN
1463-9076

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Solvatochromism of the π* ← n transition
✍ 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