Synthesis of bis[N,O-{2′-pyridyl-methanolate}]dioxomolybdenum(VI) epoxidation catalyst and novel crystal structure derived from X-ray diffraction and DFT calculations

The bis[N,O{2'-pyridyl-methanolate}] dioxomolybdenum(VI) complex was synthesized and its crystal structure determined by X-ray diffraction (XRD). and then confirmed by theoretical DFT calculations. This complex was subsequently used in the epoxidation reaction of 1-octene with ethylbenzene hydroperoxide in liquid phase and it showed slightly better performance than the molybdenum acetylacetonate complex as reference. (C) 2003 Elsevier B.V. All rights reserved.