Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogeno ligands: Modeling the trans-influence of halogenido ligands

摘要

An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in our vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the (F, Cl, Br, I) series. In addition, a supplementary statistical analysis is given for Cr-halogen bonds in crystal structures from CSD. [Projekat Ministarstva nauke Republike Srbije, br. 172035]