Premium
Molecular mechanics criterion for metal complex formation
Author(s) -
Yoshikawa Yuzo
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110307
Subject(s) - metal , complex formation , molecular mechanics , force field (fiction) , cobalt , computational chemistry , chemistry , strain (injury) , field (mathematics) , ion , chemical physics , thermodynamics , materials science , molecular dynamics , inorganic chemistry , physics , organic chemistry , mathematics , quantum mechanics , medicine , pure mathematics
Empirical force‐field calculations were carried out before and after metal‐complex formation for a cobalt(III)‐complex system with a series of aliphatic amines. The limit of the strain‐energy differences in metal‐complex formation is evaluated by comparing the calculated data with experimental results. A criterion for the synthesizability of unknown metal complexes was derived from these findings. The strain energy of the ion pair was also calculated for some of the complexes. The results suggest that the ion‐pair formation effectively contributes to their stabilization.