OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes. Issue 3 (24th December 2020)

• Record Type: Journal Article
• Authors: Ketkaew, Rangsiman; Tantirungrotechai, Yuthana; Harding, Phimphaka; Chastanet, Guillaume; Guionneau, Philippe; Marchivie, Mathieu; Harding, David J.
• Is Part Of: Dalton transactions. Volume 50:Issue 3(2020)
• Page Start: 1086
• Page End: 1096
• Publication Date: 2020-12-24
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/d0dt03988h
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : 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. 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.