Physics – Chemical Physics
Scientific paper
2009-04-17
Physics
Chemical Physics
Scientific paper
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline), Fe(btz)$_{2}$(NCS)$_{2}$ (btz = 5,5$^{\prime }$,6,6$^{\prime}$-tetrahydro-4\textit{H},4$^{\prime}$\textit{H}-2,2$^{\prime }$-bi-1,3-thiazine), and Fe(bpz)$_{2}$(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2$^{\prime}$-bipyridine). All molecular geometries are taken from the X-ray experimental data and assumed to be frozen. The unit cell dimensions and angles, positions of the centers of masses of molecules, and the orientations of molecules corresponding to the minimum energy at 1 atm and 1 GPa are calculated. The optimized crystal structures are in a good agreement with the experimental data. Sources of the residual discrepancies between the calculated and experimental structures are discussed. The intermolecular contributions to the enthalpy of the spin transitions are found to be comparable with its total experimental values. It demonstrates that the method of atom-atom potentials is very useful for modeling organometalic crystals undergoing the spin transitions.
Dronskowski Richard
Sinitskiy Anton V.
Tchougréeff Andrei L.
Tokmachev Andrei M.
No associations
LandOfFree
Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-141815