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Details for article 125 of 143 found articles
| Title: |
Theoretical prediction of the deactivation pathways in the coumarin class |
| Author: |
Cristina Stoica Sorana Ionescu Mihaela Hillebrand |
| Appeared in: |
Analele Universitatii Bucuresti. Chimie |
| Paging: | Volume XIV (2005) nr. I-II pages 361-367 |
| Year: |
2005 |
| Contents: |
Semiempirical and ab initio calculations for coumarin and some 3-substitutedderivatives were performed, in order to get an insight on the n-π* or π-π* nature of the firstexcited state and on the possible nonradiative deactivation pathways. The results indicate thatboth HOMO and LUMO are π-type orbitals, while the n orbital has a lower energy (HOMO-2 ordeeper) and the nature of the first transition is π-π*. The sequence of states calculated at theoptimized geometry of the first excited singlet state indicates that substitution in position 3determines changes of energy in the triplet manifold, meaning a change in the intersystemcrossing (ISC) rate and thus the emission efficiency. The results correlate well with theexperimental data on the ΦP/ΦF ratio. |
| Publisher: |
Ars Docendi Publishing House (provided by DOAJ) |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 125 of 143 found articles
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