Issue 3, 2021

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
21 11月 2020
Accepted
17 12月 2020
First published
18 12月 2020

Dalton Trans., 2021,50, 1086-1096

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

R. Ketkaew, Y. Tantirungrotechai, P. Harding, G. Chastanet, P. Guionneau, M. Marchivie and D. J. Harding, Dalton Trans., 2021, 50, 1086 DOI: 10.1039/D0DT03988H

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