The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for...

Area of Science:

• Computational Chemistry
• Inorganic Chemistry
• Stereochemistry

Background:

• Computational chemistry often uses inadequate starting structures for metal complexes.
• Higher coordination numbers lead to numerous stereoisomers, frequently overlooked.
• Coordination chirality is a common but often unrecognized property in metal complexes.

Purpose of the Study:

• To introduce the Complex Build algorithm for generating accurate starting structures in molecular modeling.
• To ensure full stereochemical control, including complete stereoisomer identification and chirality recognition.
• To address the challenge of combinatorial stereoisomer explosion in higher coordination number complexes, particularly lanthanoids.

Main Methods:

• Development of the Complex Build algorithm.
• Algorithm designed for generating unobstructed ligand positioning to avoid steric hindrance.
• Focus on metallic centers with coordination numbers ranging from 5 to 12, primarily lanthanoids.

Main Results:

• The Complex Build algorithm provides stereochemically controlled starting structures.
• It enables complete identification of stereoisomers and recognition of coordination chirality.
• Ligands are positioned to prevent steric clashes, avoiding issues in subsequent geometry optimizations.

Conclusions:

• The Complex Build algorithm is essential for accurate computational modeling of metal complexes.
• It overcomes limitations of using generic crystallographic structures.
• The algorithm is particularly valuable for studying lanthanoid complexes with high coordination numbers and numerous stereoisomers.