Details

Autor(en) / Beteiligte

• Ketkaew, Rangsiman
• Tantirungrotechai, Yuthana
• Harding, Phimphaka
• Chastanet, Guillaume
• Guionneau, Philippe
• Marchivie, Mathieu
• Harding, David J

Titel

OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes

Ist Teil von

• Dalton transactions : an international journal of inorganic chemistry, 2021-01, Vol.5 (3), p.186-196

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2021

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• OctaDist is an interactive and visual program for determination of structural distortion in octahedral coordination complexes such as spin crossover complexes, single-ion magnets, perovskites or metal-organic frameworks. OctaDist computes the octahedral distortion parameters initially designed in the context of the spin-crossover phenomenon and denoted ζ , Σ , and Θ from standard structural files. The program also provides additional tools for molecular analyses and visualization. It emphasizes performance, flexibility, ease of use, application programming interface (API) consistency, and clear documentation. The modules and classes in OctaDist can be easily customized to include new algorithms or analytical tools. OctaDist is cross-platform supported for modern operating systems and is available as open-source distributed under the GNU General Public License version 3. OctaDist, a program for calculating three common octahedral distortion parameters, is presented and the calculation of the trigonal distortion parameter, Θ is standardized for the first time.