The dataset shows the experimental and computational data provided in the main text and supporting information of the article "Amplified photomodulation of a bis(dithienylethene)-substituted phosphine": structural characterization of ligands and complexes (NMR, IR and MS data), optical characterization of the photoswitching properties of these compounds (NMR and UV-vis) and computational studies.
Bruker Topspin, 4.1.1 or higher
MestReNova, 12.0.0 or higher
OriginPro, 8.1 or higher
Universitat Autònoma de Barcelona. Grup d’Electroquímica, Fotoquímica i Reactivitat Orgànica (GEFRO).
METHODOLOGICAL INFORMATION
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Description of methods used for collection-generation of data:
NMR measurements: 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 Ξ scale.33 Chemical shifts are reported in parts per million (ppm). Assignment of 1H and 13C NMR signals was carried out using 1H–1H COSY, 1H–13C HSQC and 1H–13C HMBC NMR experiments.
IR measurements: IR spectra were recorded on FT-IR spectrometers Thermo Scientific Nicolet iS5 and BRUKER Alpha II.
Mass spectra: Electrospray ionization mass spectrometry was carried out with BRUKER Impact II, BRUKER Esquire 3000+ and micrOTOF-Q II BRUKER spectrometers in positive ion mode.
Electronic absorption measurements: UV-vis absorption spectra were recorded on an Agilent HP 8453 spectrophotometer using HPLC quality solvents and 1 cm quartz cuvettes.
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Methods for processing the data:
The data was obtained directly from the instrument software in ASCII or binary format. All ASCII data was plotted using Origin, while binary NMR data was plotted using Mestrenova. UV-vis absorption spectra are provided after baseline substraction.
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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.
4. Instruments, calibration and standards information:
- Environmental or experimental conditions:
Experiments conducted at atmospheric pressure and controled temperatures.
; Villabona, Marc