OctaDist
A tool for calculating distortion parameters in coordination complexes.
About OctaDist
Why OctaDist?
Octahedral complex can be simply classified into two types: regular and distorted octahedron. The complexes with regular octahedral geometry (perfect octahedron) are expected to form, when all of the ligands are of the same kind. In contrast, if the ligands are of different kinds, the complex would turns the distorted octahedron instead. Octahedral distortion parameters has been widely used for determining the change of the distortion of the complexes.
Even though the people in community generally calculate the octahedral distortion parameters for their complexes, but they not used a certain way to do this. Moreover, there is no software for determining this kind of parameter yet. Therefore, we present the OctaDist program as a choice for those who are interested in this.
Availability
OctaDist is a user-friendly computer software for crystallography and inorganic chemistry. It is mainly used for computing octahedral distortion parameters of octahedral molecular geometry, for instance, spin crossover coordination complex and magnetic metal complex.
OctaDist is a cross-platform program, which is available for Windows, Linux, and macOS. Both of the source and executable code of OctaDist are open-source and freely distributed under a GNU General Public License (GPL) version 3.0. So everybody can use or/and redistribute it under the terms of agreement of the license.
Authors
The program is developed and maintained actively in international collaboration between the members of the Computational Chemistry Research Unit at Thammasat University, the Functional Materials & Nanotechnology CoE at Walailak University, Thailand, and the Switchable Molecules and Materials group at University of Bordeaux, France.
List of authors
- Rangsiman Ketkaew (Thammasat University, Thailand)
- E-mail: rangsiman1993@gmail.com
- Yuthana Tantirungrotechai (Thammasat University, Thailand)
- E-mail: yt203y@gmail.com
- David J. Harding (Walailak University, Thailand)
- E-mail: hdavid@mail.wu.ac.th
- Phimphaka Harding (Walailak University, Thailand)
- E-mail: kphimpha@mail.wu.ac.th
- Guillaume Chastanet (University of Bordeaux, France)
- E-mail: Guillaume.Chastanet@icmcb.cnrs.fr
- Philippe Guionneau (University of Bordeaux, France)
- E-mail: Philippe.Guionneau@icmcb.cnrs.fr
- Mathieu Marchivie (University of Bordeaux, France)
- E-mail: mathieu.marchivie@icmcb.cnrs.fr
License
Copyright (C) 2019 Rangsiman Ketkaew et al.
This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.