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• W2068960897 abstract "Abstract The photochromic and acidochromic shifts undergone by recently synthesized diarylethene photochromes have been simulated using a Time‐Dependent Density Functional Theory approach relying on a range‐separated functional, namely CAM‐B3LYP. The selected approach is generally accurate for reproducing the variations of the spectral features, though acidochromic shifts are clearly more challenging than their photochromic counterparts. More importantly, an analyzis of the shapes of the relevant molecular orbitals grants insights into the electro‐cyclization of several diarylethenes, therefore partly allowing to understand the presence of experimental deadlocks. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012" @default.
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• W2068960897 date "2011-05-03" @default.
• W2068960897 modified "2023-10-17" @default.
• W2068960897 title "Ab initio modeling of optical spectra in pH-sensitive diarylethenes" @default.
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• W2068960897 doi "https://doi.org/10.1002/qua.23100" @default.
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