The solid state structure and the solution isomerization of Mo2Cl6(THF)(3)

Mo2Cl6(THF)(3) has been crystallized and its crystal structure has been solved. X-ray crystallography confirms that the molecule adopts a 1,2,6 (anti) configuration in the solid state, against the other two possible gauche configurations 1,2,4 and 1,2,5. The isomerization of the anti and gauche conformers has been studied using H-1 NMR spectroscopy and the rate constants at 40 degrees C k(1) (anti-->gauche) and k(-1) (gauche-->anti) were determined to be 0.18(1) and 0.12(1) h(-1) respectively. The crystallographic data are as follows: monoclinic P2(1)/c with a=10.004(4), b=14.915(2), c=27.732(6) Angstrom, beta=93.83(1)degrees, V=4129(2) Angstrom(3), Z=8, R=0.047, wR2=0.123.