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  4. Substituent correlations characterized by Hammett constants in the Spiropyran-Merocyanine transition
 
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2017
Zeitschriftenaufsatz
Titel

Substituent correlations characterized by Hammett constants in the Spiropyran-Merocyanine transition

Abstract
The modification of molecular properties by the use of substituents is a versatile route for molecular design. Here we show for the example of multiresponsive spiropyrans that substituent effects and their correlations can be accurately described by Hammett constants, which in turn can be obtained directly from density functional theory calculations. The internal energetic difference DU between the noncolored and the colored form is determined for 63 spiropyran derivatives with substituents at the spiropyran N- and C6-positions, and can be described by only five parameters with an accuracy better than 0.1 eV (9.75 kJ/mol) using Hammett constants. This enables the prediction of DU values for other substituents without the need for further calculations nor experiments.
Author(s)
Brügner, O.
Reichenbach, T.
Fraunhofer-Institut für Werkstoffmechanik IWM
Sommer, M.
Walter, M.
Fraunhofer-Institut für Werkstoffmechanik IWM
Zeitschrift
Journal of physical chemistry. A
Funder
Deutsche Forschungsgemeinschaft DFG
DOI
10.1021/acs.jpca.7b01248
File(s)
N-470501.pdf (713.18 KB)
Language
Englisch
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