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The calculation of solvatochromic shifts: the n-π* transition of acetone

✍ Scribed by Thomas Fox; Notker Rösch

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
447 KB
Volume
191
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 by electrostatic contributions are satisfactorily reproduced. For the polar solvent water, explicit addition of water molecules to the carbonyl moiety is necessary to account for the observed blue-shift.

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