Datasets for research article "Ellipsometry reveals chiroptical properties of metal chelates"

The DFT_..._.PRN files contain ab-initio simulated spectra of all studied molecules. Files ending with CD contain spectral circular dichroism (L mol⁻¹ cm⁻¹), those ending with ORD contain optical rotation dispersion (L mol⁻¹ cm⁻¹), and those ending with UVVIS contain absorption spectra (L mol⁻¹ cm⁻¹). The rest of the filename specifies the molecule (AlCl-salen, MnCl-salen, Co-salen, and Co-EDDS). The AlCl, MnCl, and EDDS complexes are simulated at the B3LYP/6-311++G** level. For Co-salen, the filenames are further distinguished based on whether the calculation are vibrationally resolved ECD (VIB in the filename) or not (noVIB in the filename). The Co-salen spectra are calculated at various levels: B3LYP/6-311++G**, B3LYP/6-311+G** (denoted as 6311dGp), B3LYP/def2-TZVP, CAM-B3LYP/6-311++G**, and B3PW91/6-311++G**. The first column of data is always the wavelength in nm.

The DFT_..._TRANSITIONS.TAB files contain the dipole and rotational strengths of the calculated electronic transitions for all substances at the B3LYP/6-311++G** level.

The ABS_..._.txt and ECD_..._.txt files contain experimental absorption and ECD spectra, respectively. The filename further specifies the sample (AlCl-salen, MnCl-salen, Co-salen, and Co-EDDS) and the meaning of each column in the file: S-EPS and R-EPS denote absorption (L mol⁻¹ cm⁻¹) for the S and R enantiomers, respectively; S-CD and R-CD denote circular dichroism (L mol⁻¹ cm⁻¹) for the S and R enantiomers, respectively. For Co-salen, the solvent is further specified: TOL for toluene and CHCL2 for dichloromethane. The first column is always the wavelength in nm.

The MMSE_..._.txt files contain CD (L mol⁻¹ cm⁻¹) and ORD (deg L mol⁻¹ cm⁻¹) spectra measured ellipsometrically. The filename defines the sample (AlCl-salen, MnCl-salen, Co-salen, and Co-EDDS) and the individual columns in the data file. S-CD and R-CD denote circular dichroism (L mol⁻¹ cm⁻¹) for the S and R enantiomers, respectively; S-ORD and R-ORD denote optical rotation (deg L mol⁻¹ cm⁻¹) for the S and R enantiomers, respectively. The first column is always the wavelength in nm.

The MM_..._.txt and MM_..._.xlsx files for each substance (AlCl-salen, MnCl-salen, Co-salen, and Co-EDDS) contain sets of measured raw Mueller matrix elements m14, m23, m32, and m41. Each set (four columns) corresponds to one measured concentration of the solution (10, 5, 2.5, 1.25, 0.625, or 0.3125 mg/mL) or, in the case of EDDS, to the length of the cuvette (5, 2, or 1 mm). The filename specifies the respective concentrations and cuvette lengths. For Co-salen, the solvent is further distinguished: TOL for toluene and CHCL2 for dichloromethane. The first column is always the wavelength in nm. Each of these files has a corresponding MM_..._PURE_SOLVENT_REF.txt and MM_..._PURE_SOLVENT_REF.xlsx with the same filename, which contain the corresponding background measurement—pure solvent. The structure of the data is consistent across files.