Raw data of the research article "Amplified Light-Induced pKa Modulation with Diarylethene Photoswitches" (J. Org. Chem. 2024, DOI: 10.1021/acs.joc.4c01606). This research paper describes the preparation of diarylethene-appended phenols which modify their acidity upon photoisomerization.

Bruker Topspin, 4.1.1 or higher

MestReNova, 12.0.0 or higher

OriginPro, 8.1 or higher

METHODOLOGICAL INFORMATION

1. Description of methods used for collection-generation of data: Methods for data collection are described in: Villabona, M.; Marco, A.; Sebastián, R.M.; Guirado, G.; Hernando, J. Amplified Light-Induced pKa Modulation with Diarylethene Photoswitches. J. Org. Chem. 2024 (DOI: 10.1021/acs.joc.4c01606)

2. Methods for processing the data: NMR, MS and IR data are presented raw, UV-Vis spectra are presented after baseline subtraction.

3. Instrument- or software- specific information needed to interpret the data: NMR spectra: Bruker Topspin 4.1.1 or higher, or MestReNova 12.0.0 or higher. IR spectrum: OriginPro 8.1 or higher, or any other graphic representation program, such as Microsoft Excel. MS spectrum: Adobe Acrobat Reader. UV-Vis spectra: OriginPro 8.1 or higher, or any other graphic representation program, such as Microsoft Excel.

4. Instruments, calibration and standards information: pH: Crison 5028 pH electrode in a Crison BASIC 20+ potentiometer. Calibration was done with acetonitrile buffer solutions of 4-methoxyphenol and 4-nitrophenol. UVvis: Shimadzu UV-2700 spectrophotometer equipped with a CPS-100 electronic temperature-controlled cell positioner or on an Agilent HP 8453 spectrophotometer MS: Bruker microTOFQ spectrometer using ESIMS; and Bruker Esquire 3000+ spectrometer using ESI and APCI. IR: Bruker Tensor 27 Golden Gate spectrometer with a diamond tip. NMR: Bruker DPX250 (250 MHz for 1H), DPX360 (360 MHz for 1H), AvanceIII 400NB (400 MHz for 1H), Bruker Avance NEO 300 MHz (300 MHz for 1H) and 600 Ascend LH (600 MHz for 1H) spectrometers.