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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 04540naa a2200505 4500 | |
| 001 | oai:research.chalmers.se:0feeaefe-5870-4f9a-aec8-55f8f36a562c | |
| 003 | SwePub | |
| 008 | 171008s2009 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://doi.org/10.1021/ja80910322 DOI |
| 024 | 7 | a https://research.chalmers.se/publication/1156102 URI |
| 040 | a (SwePub)cth | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a art2 swepub-publicationtype |
| 072 | 7 | a ref2 swepub-contenttype |
| 100 | 1 | a Poulsen, R. D.u Århus Universitet,Aarhus University4 aut |
| 245 | 1 0 | a Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains |
| 264 | c 2009-05-13 | |
| 264 | 1 | b American Chemical Society (ACS),c 2009 |
| 520 | a Depending on the number of interstitial solvent molecules, n, crystals of the linear chain compound Co-3(dipyridylamide)(4)Cl-2 center dot nCH(2)Cl(2) adopt either symmetrical or unsymmetrical metal chain structures. We explore here the possible reasons for such behavior using Hirshfeld surface analysis of intermolecular interactions as well as the charge density determined from 100(1) K X-ray diffraction data on the unsymmetrical complex Co-3(dipyridylamide)(4)Cl-2 center dot 2.11CH(2)Cl(2), u-1, and crystal structures of u-1 determined from single crystal synchrotron X-ray diffraction data at 20, 150, and 300 K. The new crystal structures are compared with previous structural results on a crystal with slightly different solvent content. This change in solvent content only affects the bond distances to atom Co(3), which are also strongly affected by temperature changes due to a spin crossover transition. Large differences in intermolecular interactions are revealed by the Hirshfeld surface analysis between symmetrical (s-1) and unsymmetrical (u-1) crystal solvates, suggesting that the molecular isomerism is strongly influenced by crystal packing effects. Topological analysis of the static electron density of u-1 suggests that there is direct metal-metal bonding for both the shorter Co(1)-Co(2) and the longer Co(2)-Co(3) contact. The approximate description of the system as a (Co2)(2+)-dimer and an isolated Co2+-ion is reflected in the character of the metal-ligand interactions, which are more ionic for the isolated Co(3) atom, and the topological charges Co(1)(+0.50), Co(2)(+0.77), and Co(3)(+1.36). The two termini of u-1 are found to be very different, both in terms of structural surroundings as well as topology. The central Co(2) atom is similar to a cobalt atom in a tetragonally distorted octahedral environment resulting in preferred occupancy in the t(2g) orbitals. The Co(1) atom has significant deformation in the xz and yz planes (z along the chain axis, x and y toward ligands) reflecting covalent interactions with the terminal chlorine atom Cl(1). The Co(3) atom has a relatively high occupancy of the d(x2-y2) orbital and a relatively low occupancy of the d(xy) orbital confirming that these orbitals are involved in the spin crossover process and predominantly responsible for the observed variation in bond lengths with temperature. | |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 653 | a co-3(dpa)(4)cl-2 | |
| 653 | a di(2-pyridyl)amide dpa ligands | |
| 653 | a 2-step spin-crossover | |
| 653 | a isomerism | |
| 653 | a bond-stretch | |
| 653 | a x-ray | |
| 653 | a crystal-structure | |
| 653 | a mixed-valence complex | |
| 653 | a compound | |
| 653 | a ray charge-density | |
| 653 | a solid-state | |
| 653 | a experimental electron-density | |
| 700 | 1 | a Overgaard, J.u Århus Universitet,Aarhus University4 aut |
| 700 | 1 | a Shulman, Alexander,d 1978u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)shulman |
| 700 | 1 | a Ostergaard, C.u Århus Universitet,Aarhus University4 aut |
| 700 | 1 | a Murillo, C. A.u Texas A and M University4 aut |
| 700 | 1 | a Spackman, M. A.u University of Western Australia4 aut |
| 700 | 1 | a Iversen, B. B.u Århus Universitet,Aarhus University4 aut |
| 710 | 2 | a Århus Universitetb Chalmers tekniska högskola4 org |
| 773 | 0 | t Journal of the American Chemical Societyd : American Chemical Society (ACS)g 131:22, s. 7580-7591q 131:22<7580-7591x 1520-5126x 0002-7863 |
| 856 | 4 | u http://dx.doi.org/10.1021/ja8091032y FULLTEXT |
| 856 | 4 8 | u https://doi.org/10.1021/ja8091032 |
| 856 | 4 8 | u https://research.chalmers.se/publication/115610 |
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