Article ID Journal Published Year Pages File Type
1411083 Journal of Molecular Structure 2010 6 Pages PDF
Abstract

Structural parameters of a complex formed between Co(II), and a terpyridine ligand were investigated using the unrestricted Becke three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) with the LANL2DZ, 6-31G(d,p), and 6-31G++(d,p) basis sets applied for geometry optimizations. The computations reveal that frequently used methods, which take into consideration primary and secondary interactions, can often be efficient in optimizing structural geometries of systems based on organic molecules and transition-metal ions.

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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