The solvatochromic shift of the n-n\* transition of acetone in various solvents is studied theoretically within the INDO/S-CI approach. To incorporate the solvent effect a cavity mode is used that allows an arbitrary shape of the cavity surface. The relative shifts between different solvents caused
✦ LIBER ✦
Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution
✍ Scribed by Aidas, Kestutis; Kongsted, Jacob; Osted, Anders; Mikkelsen, Kurt V.; Christiansen, Ove
- Book ID
- 121386851
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 164 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The calculation of solvatochromic shifts
✍
Thomas Fox; Notker Rösch
📂
Article
📅
1992
🏛
Elsevier Science
🌐
English
⚖ 447 KB
The n → π* Electronic Transition in Micr
✍
Kongsted, Jacob; Osted, Anders; Pedersen, Thomas Bondo; Mikkelsen, Kurt V.; Chri
📂
Article
📅
2004
🏛
American Chemical Society
🌐
English
⚖ 117 KB
Calculation of solvatochromic shifts usi
✍
Rafael R. Pappalardo; Mar Reguero; Michael A. Robb; Michael Frish
📂
Article
📅
1993
🏛
Elsevier Science
🌐
English
⚖ 530 KB
Solvent effects on the nπ* transition of
✍
Jiali Gao; Kyoungrim Byun
📂
Article
📅
1997
🏛
Springer
🌐
English
⚖ 425 KB
Hybrid Monte Carlo simulations of vertic
✍
Anders Öhrn; Gunnar Karlström
📂
Article
📅
2006
🏛
Springer
🌐
English
⚖ 293 KB
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