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
Апстракт
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.
Кључне речи:
partial atomic charges / chromium(III) complexes / trans-influence / consistent force field / skeletal vibrationsИзвор:
Journal of the Serbian Chemical Society, 2015, 80, 3, 329-342Издавач:
- Serbian Chemical Soc, Belgrade
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
DOI: 10.2298/JSC030914105D
ISSN: 0352-5139
WoS: 000353423600004
Scopus: 2-s2.0-84930621093
Институција/група
IHTMTY - JOUR AU - Đorđević, Ivana AU - Grubišić, Sonja AU - Milčić, Miloš AU - Niketić, Svetozar R. PY - 2015 UR - https://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", 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. in 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. in Journal of the Serbian Chemical Society. 2015;80(3):329-342. doi:10.2298/JSC030914105D .
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" in Journal of the Serbian Chemical Society, 80, no. 3 (2015):329-342, https://doi.org/10.2298/JSC030914105D . .