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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
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
TY - JOUR
AU - Đorđević, Ivana
AU - Grubišić, Sonja
AU - Milčić, Miloš
AU - Niketić, Svetozar R.
PY - 2015
UR - http://cer.ihtm.bg.ac.rs/handle/123456789/1749
AB - 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.
PB - Serbian Chemical Soc, Belgrade
T2 - Journal of the Serbian Chemical Society
T1 - 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
VL - 80
IS - 3
SP - 329
EP - 342
DO - 10.2298/JSC030914105D
ER -
@article{
author = "Đorđević, Ivana and Grubišić, Sonja and Milčić, Miloš and Niketić, Svetozar R.",
year = "2015",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/1749",
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.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "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",
volume = "80",
number = "3",
pages = "329-342",
doi = "10.2298/JSC030914105D"
}
Đorđević, I., Grubišić, S., Milčić, M.,& Niketić, S. R. (2015). 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.
Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(3), 329-342.
https://doi.org/10.2298/JSC030914105D
Đorđević I, Grubišić S, Milčić M, Niketić SR. 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. Journal of the Serbian Chemical Society. 2015;80(3):329-342
Đorđević Ivana, Grubišić Sonja, Milčić Miloš, Niketić Svetozar R., "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" Journal of the Serbian Chemical Society, 80, no. 3 (2015):329-342,
https://doi.org/10.2298/JSC030914105D .
