TY - JOUR
T1 - The calculation of solvatochromic shifts
T2 - the n-π* transition of acetone
AU - Fox, Thomas
AU - Rösch, Notker
N1 - Funding Information:
We thankM .C. Zemer,H . Heitelea ndJ .-L. Rivail for valuable discussions.T hF is grateful for a Graduiertenstipendiumof the TU Miinchen. This work was supportedb y the Bundesministeriumfu r Forschungu nd Technologiea nd by the Fonds der ChemischeIn dustrie.
PY - 1992/3/27
Y1 - 1992/3/27
N2 - The solvatochromic shift of the n-π* 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.
AB - The solvatochromic shift of the n-π* 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.
UR - http://www.scopus.com/inward/record.url?scp=84961975590&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(92)85364-G
DO - 10.1016/0009-2614(92)85364-G
M3 - Article
AN - SCOPUS:84961975590
SN - 0009-2614
VL - 191
SP - 33
EP - 37
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -