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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

journal of the serbian chemical society

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