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 | Zendy

Ivana S. Djordjević | Zendy; Sonja Grubišić | Zendy; Miloš Milčić | Zendy; Svetozar R. Niketić | Zendy

Open Access

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

Author(s) -

Ivana S. Djordjević,

Sonja Grubišić,

Miloš Milčić,

Svetozar R. Niketić

Publication year - 2014

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc030914105d

Subject(s) - chromium , chemistry , halogen , force field (fiction) , series (stratigraphy) , octahedron , computational chemistry , electrostatics , field (mathematics) , crystallography , crystal structure , physics , mathematics , quantum mechanics , organic chemistry , pure mathematics , paleontology , alkyl , biology

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

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