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Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)

Lookup NU author(s): Professor William Clegg, Dr Ross Harrington

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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 <-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.

Publication metadata

Author(s): Choi JH, Niketic SR, Djordjevic I, Clegg W, Harrington RW

Publication type: Article

Publication status: Published

Journal: Journal of Molecular Modeling

Year: 2012

Volume: 18

Issue: 5

Pages: 2135-2146

Print publication date: 25/09/2011

ISSN (print): 1610-2940

ISSN (electronic): 0948-5023

Publisher: Springer

URL: http://dx.doi.org/10.1007/s00894-011-1185-2

DOI: 10.1007/s00894-011-1185-2

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