Raw data of research article "Dithienylethene-based photoswitchable phosphines for palladium-catalyzed Stille coupling reaction". This research paper describes two photoisomerizable phosphine ligands synthesized based on dithienylethenes whose electronic communication with strong electron-withdrawing groups is switched on and off upon light irradiation. As a result, the σ-donating ability of these phosphines can be efficiently light-controlled. This behavior was transferred to palladium(II) catalytic complexes and exploited to photomodulate the reaction rate of a model Stille reaction.

Bruker Topspin, 4.1.1 or higher

MestReNova, 12.0.0 or higher

OriginPro, 8.1 or higher

DIAMOND, 4 or higher

Mercury, 2022.2.0 or higher

Universitat Autònoma de Barcelona. Grup d’Electroquímica, Fotoquímica i Reactivitat Orgànica (GEFRO).

METHODOLOGICAL INFORMATION

1. Description of methods used for collection-generation of data: NMR spectra were recorded on a BRUKER Avance III HD 400 MHz, BRUKER Ascend 300 MHz and BRUKER Ascend 400 MHz at 25 °C. Tetramethylsilane (TMS) was used as an internal reference in 1H and 13C NMR spectra; all other nuclei were referenced to TMS using the Ξ scale. IR spectra were recorded on FT-IR spectrometers Thermo Scientific Nicolet iS5, BRUKER Tensor 27 Golden Gate and BRUKER Alpha II in attenuated total reflectance mode (IR-ATR). Electrospray ionization mass spectrometry was carried out with BRUKER Impact II, BRUKER Esquire 3,000+ and a micrOTOF-Q II BRUKER spectrometer in positive ion mode. UV-vis absorption spectra were recorded on an Agilent HP 8453 spectrophotometer using HPLC quality solvents and 1 cm quartz cuvettes. Photoisomerization studies were carried out using different irradiation sources: 365 nm and 520 nm LEDs (Chanzon), a VL-6.M UV lamp (λexc = 312 nm, 6 W), and a Nd:YAG pulsed laser (Brilliant, Quantel, λexc = 355 or 532 nm).
   X-ray diffraction analysis was collected on a Gemini diffractometer (Rigaku Oxford Diffraction) using Mo-Kα radiation and ω-scan rotation.

2. Methods for processing the data: NMR, IR, Mass spectra are presented raw. UV-Vis spectra are presented after baseline substraction. X-ray diffraction analysis data reduction was performed with CrysAlisPro including the program SCALE3 ABSPACK for an empirical absorption correction. All structures were solved by dual space methods with SHELXT and the refinement was performed with SHELXL.

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 data: Adobe Acrobat Reader, or any other graphic representation program, such as Microsoft Excel. UV-vis data: OriginPro 8.1 or higher, or any other graphic representation program, such as Microsoft Excel. X-ray diffraction analysis data: DIAMOND-4 or higher, or Mercury 2022.2.0 or higher.