Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings
Abstract
Conformational analysis of the three geometrical isomers of (aqua)(ethylenediamine-tripropionato)cliromium(III) has been performed with the Consistent Force Field (CFF) program. Four stable conformations were identified for trans(H2O,O) and trans(H2O,N-H), and five stable conformations for trans(H2O,N') geometrical isomer. Their structure and relative strain were analyzed and compared with the available experimental data. The conformer representing the global minimum (population 58% at 298 K) was found to match closely the X-ray structure of the trans(H2O,N-H) isomer. The factors which determine the individual chelate ring conformations, and conformational transmission through the entire ligand system was elucidated, and a possible extension of this analysis to other EDTA-type complexes is indicated. (C) 2002 Elsevier Science B.V. All rights reserved.
Keywords:
molecular mechanics / chromium(III) complexes / conformational analysis / EDTA-type complexesSource:
Journal of Molecular Structure, 2002, 609, 1-3, 1-9Publisher:
- Elsevier Science Bv, Amsterdam
DOI: 10.1016/S0022-2860(01)00856-0
ISSN: 0022-2860
WoS: 000174845700001
Scopus: 2-s2.0-0037198475
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Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Grubišić, Sonja AU - Gruden-Pavlović, Maja AU - Niketic, SR AU - Sakagami-Yoshida, N AU - Kaizaki, S PY - 2002 UR - https://cherry.chem.bg.ac.rs/handle/123456789/488 AB - Conformational analysis of the three geometrical isomers of (aqua)(ethylenediamine-tripropionato)cliromium(III) has been performed with the Consistent Force Field (CFF) program. Four stable conformations were identified for trans(H2O,O) and trans(H2O,N-H), and five stable conformations for trans(H2O,N') geometrical isomer. Their structure and relative strain were analyzed and compared with the available experimental data. The conformer representing the global minimum (population 58% at 298 K) was found to match closely the X-ray structure of the trans(H2O,N-H) isomer. The factors which determine the individual chelate ring conformations, and conformational transmission through the entire ligand system was elucidated, and a possible extension of this analysis to other EDTA-type complexes is indicated. (C) 2002 Elsevier Science B.V. All rights reserved. PB - Elsevier Science Bv, Amsterdam T2 - Journal of Molecular Structure T1 - Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings VL - 609 IS - 1-3 SP - 1 EP - 9 DO - 10.1016/S0022-2860(01)00856-0 ER -
@article{ author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketic, SR and Sakagami-Yoshida, N and Kaizaki, S", year = "2002", abstract = "Conformational analysis of the three geometrical isomers of (aqua)(ethylenediamine-tripropionato)cliromium(III) has been performed with the Consistent Force Field (CFF) program. Four stable conformations were identified for trans(H2O,O) and trans(H2O,N-H), and five stable conformations for trans(H2O,N') geometrical isomer. Their structure and relative strain were analyzed and compared with the available experimental data. The conformer representing the global minimum (population 58% at 298 K) was found to match closely the X-ray structure of the trans(H2O,N-H) isomer. The factors which determine the individual chelate ring conformations, and conformational transmission through the entire ligand system was elucidated, and a possible extension of this analysis to other EDTA-type complexes is indicated. (C) 2002 Elsevier Science B.V. All rights reserved.", publisher = "Elsevier Science Bv, Amsterdam", journal = "Journal of Molecular Structure", title = "Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings", volume = "609", number = "1-3", pages = "1-9", doi = "10.1016/S0022-2860(01)00856-0" }
Grubišić, S., Gruden-Pavlović, M., Niketic, S., Sakagami-Yoshida, N.,& Kaizaki, S.. (2002). Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings. in Journal of Molecular Structure Elsevier Science Bv, Amsterdam., 609(1-3), 1-9. https://doi.org/10.1016/S0022-2860(01)00856-0
Grubišić S, Gruden-Pavlović M, Niketic S, Sakagami-Yoshida N, Kaizaki S. Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings. in Journal of Molecular Structure. 2002;609(1-3):1-9. doi:10.1016/S0022-2860(01)00856-0 .
Grubišić, Sonja, Gruden-Pavlović, Maja, Niketic, SR, Sakagami-Yoshida, N, Kaizaki, S, "Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings" in Journal of Molecular Structure, 609, no. 1-3 (2002):1-9, https://doi.org/10.1016/S0022-2860(01)00856-0 . .