COMPARISON OF THE CRYSTAL-STRUCTURE AND MOLECULAR-MODELS OF N,N-DIISOBUTYL-2-(OCTYLPHENYLPHOSPHINYL)ACETAMIDE (CMPO)

The crystal structure of N,N-diisobutyl-2-(octylphenylphosphinyl)aceta mide, or CMPO was recently determined. The compound crystallizes in th e space group P2(1)/c with a = 13.446(6), b = 22.280(7), c = 17.217(7) angstrom, beta = 92.07(4)-degrees, and D(calc) = 1.05 g/cm3 for Z = 8 @20-degrees-C). Molecular mechanics, molecular dynamics, and MNDO cal culations were also performed on CMPO utilizing the SYBYL1 suite of pr ograms. The results from these calculations are compared to the crysta l structure and to similar calculations performed on CMPO using ALCHEM Y.2,3 In general, the results from the calculations agree fairly well with the parameters from the crystal structure.