Theoretical study of the solvatochromic properties of rhodamines using the AM1 and PM3/COSMO solvation model
- 1 January 1994
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 7,p. 1397-1398
- https://doi.org/10.1039/p29940001397
Abstract
AM1 and PM3 SCF-MO/COSMO solvation modelling of the solvatochromic properties of the rhodamine-based colour forming dyes reproduces the known relative stabilities of these molecules and demonstrates how theoretically constructed linear-free-energy relationships could be used in the rational design of new systems.Keywords
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