Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)
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2012
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The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vi...brationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.
Кључне речи:
acac / Chromium(III) / Complex / Crystal structure / edda / Molecular mechanics / s-cis geometry / Spectral propertiesИзвор:
Journal of Molecular Modeling, 2012, 18, 5, 2135-2146Издавач:
- Springer, New York
Финансирање / пројекти:
- Хемијске и биохемијске консеквенце метал-лиганд интеракција, II. део (RS-MESTD-MPN2006-2010-142017)
DOI: 10.1007/s00894-011-1185-2
ISSN: 1610-2940
PubMed: 21947416
WoS: 000303541900040
Scopus: 2-s2.0-84861234941
Институција/група
IHTMTY - JOUR AU - Choi, Jong-Ha AU - Niketić, Svetozar R. AU - Đorđević, Ivana AU - Clegg, William AU - Harrington, Ross W. PY - 2012 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/961 AB - The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands. PB - Springer, New York T2 - Journal of Molecular Modeling T1 - Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III) VL - 18 IS - 5 SP - 2135 EP - 2146 DO - 10.1007/s00894-011-1185-2 ER -
@article{ author = "Choi, Jong-Ha and Niketić, Svetozar R. and Đorđević, Ivana and Clegg, William and Harrington, Ross W.", year = "2012", abstract = "The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.", publisher = "Springer, New York", journal = "Journal of Molecular Modeling", title = "Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)", volume = "18", number = "5", pages = "2135-2146", doi = "10.1007/s00894-011-1185-2" }
Choi, J., Niketić, S. R., Đorđević, I., Clegg, W.,& Harrington, R. W.. (2012). Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III). in Journal of Molecular Modeling Springer, New York., 18(5), 2135-2146. https://doi.org/10.1007/s00894-011-1185-2
Choi J, Niketić SR, Đorđević I, Clegg W, Harrington RW. Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III). in Journal of Molecular Modeling. 2012;18(5):2135-2146. doi:10.1007/s00894-011-1185-2 .
Choi, Jong-Ha, Niketić, Svetozar R., Đorđević, Ivana, Clegg, William, Harrington, Ross W., "Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)" in Journal of Molecular Modeling, 18, no. 5 (2012):2135-2146, https://doi.org/10.1007/s00894-011-1185-2 . .