OctaDist

OctaDist analyzes structural distortions in octahedral coordination complexes by calculating distortion parameters ζ (zeta), Σ (sigma), and Θ (theta) to support studies of spin crossover, single-ion magnets, perovskites, and metal-organic frameworks.

Key Features:

• Distortion parameter calculations: Calculates ζ (zeta), Σ (sigma), and Θ (theta) for octahedral coordination environments.
• Comprehensive molecular analysis tools: Provides additional molecular analysis functions for detailed examination of coordination complexes.
• Modular extensibility: Modular architecture enables integration of new algorithms or analytical modules.

Scientific Applications:

• Spin crossover complexes: Analyzes structural distortions in spin crossover complexes to inform correlations with magnetic properties.
• Single-ion magnets: Characterizes coordination geometry in single-ion magnets to inform understanding of magnetic behavior.
• Perovskites: Assesses octahedral distortions in perovskites to evaluate structural influences on material properties.
• Metal-organic frameworks: Evaluates octahedral coordination environments in metal-organic frameworks to support structural analysis.

Methodology:

Computes distortion parameters ζ (zeta), Σ (sigma), and Θ (theta) for octahedral coordination complexes and provides additional molecular analysis functions.