The molecular mechanic approach to coordination compounds: Force field in the Gillespie-Kepert modelстатья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 октября 2013 г.
Аннотация:The set of parameters for calculating the geometry of coordination compounds is suggested on the basis of the molecular mechanic approach complemented by the Gillespie-Kepert model. The high accuracy of the calculations is demonstrated by the examples of 23 nickel(II) (high-spin state) and iron(II) (high- and low-spin states) complexes with pyridyl- and amine-containing reagents, including the compounds having severely distorted coordination geometry. The typical root-mean-square deviations from the experiment (X-ray diffraction) do not exceed 0.02 Angstrom for the bond lengths, 2 degrees for the bond angles, and 5 degrees for the torsional angles. The calculations within the suggested approach are used for studying the selectivity of the macrocyclic reagents to the size of the metal ion and for describing the trigonal twisting in the coordination complexes.