✦ LIBER ✦

Using theoretical descriptors to model solvent effects in the isomerization of cis-stilbene

✍ Scribed by R. Andrew McGill; Jane K. Rice; A. P. Baronavski; J. C. Owrutsky; Alfred H. Lowrey; Krassimir K. Stavrev; Toomas Tamm; Michael C. Zerner

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 834 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:7<1595::aid-qua41>3.0.co;2-z

No coin nor oath required. For personal study only.

✦ Synopsis

Experimental observations of the photoinduced excited-state lifetime of cis-stilbene have shown a distinct dependence on solvation processes. The rate of decay, dominated by a cis-trans isomerization, is more rapid in polar solvents than in nonpolar solvents. Linear solvation energy relationship (LSER) techniques show that this can be explained in terms of polarity and polarizability parameters for the solvent. Theoretical linear solvation energy relationship (TLSER) analysis shows that this can be explained in terms of solvent polarizability and electrostatic basicity. New TLSER descriptors based on calculated solvent bond diplole parameters are also successful in describing this solvent dependence. Solvent-dependent dipole moments are calculated for an approximate stilbene transition-state geometry using the polarizable continuum model (PCM), which suggests the usefulness of a more detailed study of this photoisomerization process using current solvation theory and computational techniques.

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