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Details for article 126 of 143 found articles
| Title: |
THEORETICAL STUDY OF THE EXCITED STATE PROPERTIES OF 4-ACETYLDIPHENYLSULFIDE |
| Author: |
Sorana Ionescu Mihaela Hillebrand |
| Appeared in: |
Analele Universitatii Bucuresti. Chimie |
| Paging: | Volume XII (2003) nr. I-II pages 203-209 |
| Year: |
2003 |
| Contents: |
The experimental data on 4-acetyldiphenylsulfide (I) were previously explained byconsidering the possibility of twisted intramolecular charge transfer (TICT) excited stateformation. In the present paper solvent dependent semiempirical calculations were performed insolvents of different polarities. The ground and excited states potential energy surfaces werebuilt in terms of the torsion angle about the single bond joining the two aromatic fragments ofthe molecule, acting as D and A. The ground state has quasiplanar geometry, but in the excitedstates also the orthogonal conformation corresponds to a minimum, stabilised in methanol due tothe large charge separation between the D and A fragments. The possibility of forming TICTexcited states for I and the solvent polarity effect on the relative stability of the TICT state isdiscussed. |
| Publisher: |
Ars Docendi Publishing House (provided by DOAJ) |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 126 of 143 found articles
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