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

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2015
1747.pdf (177.0Kb)
Authors
Đorđević, Ivana
Grubišić, Sonja
Milčić, Miloš
Niketić, Svetozar R.
Article (Published version)
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Abstract
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 the present 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 the Cr-halogen bonds in the crystal structures from the CSD.
Keywords:
partial atomic charges / chromium(III) complexes / trans-influence / consistent force field / skeletal vibrations
Source:
Journal of the Serbian Chemical Society, 2015, 80, 3, 329-342
Publisher:
  • Serbian Chemical Soc, Belgrade
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)

DOI: 10.2298/JSC030914105D

ISSN: 0352-5139

WoS: 000353423600004

Scopus: 2-s2.0-84930621093
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1749
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