Helical dinuclear 3d metal complexes with bis(bidentate) [S,N] ligands: synthesis, structural and computational studies

Raw data for the publication entitled:

Helical dinuclear 3d metal complexes with bis(bidentate)[S,N] ligands: synthesis, structural and computationalstudies

Dalton Transactions, 2024, DOI: 10.1039/D4DT02395A

Authors:Jamie Allen, Jörg Saßmannshausen, Kuldip Singh, Alexander F. R. Kilpatrick*

These folders contain the raw data which were used to prepare the above publication.

Information regarding the raw files of the DFT calculations.

The zip-files in this section containing the raw-data of the DFT calculations leading to the Zn, Co and Fe calculated structures. As filenames are notoriously bad in handling special characters, the names of the folder appear different from what is being used in the final publication. We try to provide as much information as possible to facilitate the usage of these results.

Thus:

Abbreviation publication
Abbreviation folder
Abbreviation filename

[Zn(3)2]
Zn3-2
SNdipp2Zn

[Co(3) 2]
Co3-2
SNdipp2Co

[Fe(3) 2]
Fe3-2
SNdipp2Fe

[Zn2(μ-2)2]
Zn2-2
zn2

[Co2(μ-2)2]
Co2-2
co2

[Fe2(μ-2)2]
Fe2-2
fe2

Some test calculations were performed as well utilizing Gaussian-09. They can be found in a folders with the suffix -G09 or -g09.

The closed shell compound [Zn2(μ-2)2] was investigated further. In order to look into the influence of the used Grimme dispersion correction, we re-calculated the final result without that correction. These files are in the Zn2-2-pbe0 folder. Furthermore, we used [Zn2(μ-2)2] and removed one of the Zn atoms and replaced the dangling bonds with H. We then fully optimized that structure. The results are in the Zn2-2-cut folder.

Information regarding the raw characterisation data

The raw characterisation data files for all nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, cyclic voltammetry (CV), single crystal X-ray diffraction (XRD) and solution magnetometry studies are enclosed in separate .zip files.