Force-field parameterisation, synthesis and crystal structure of a novel tricarbonylchromium arene complex

We construct a force field for organochromium poly(benzyl phenyl ether) den drimers from reported experimental data and experimental data measured by u s. Potential function terms are principally optimised through the use of cr ystal structure data of a novel [Cr(CO)(3)(C6H5CH2OCH2C6H5)Cr(CO)(3)] compl ex. We report the synthesis and the crystal structure data of the chromium complex. In addition the important benzyl ether linkage torsion angle param eter is optimized by comparison with ab initio torsional data of a model co mpound. With this information, a force field suitable for molecular mechani cs and dynamics calculations of organochromium poly(benzyl phenyl ether) de ndrimers is constructed. The force field is tested by mapping the energy su rface and simulating the crystal structure of [Cr(CO)(3)(C6H5CH2OCH2C6H5)Cr (CO)(3)]. (C) 1999 Elsevier Science S.A. All rights reserved.