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Comparison of the crystal structure and molecular models of N,N-diisobutyl-2-(octylphenylphosphinyl)acetamide (CMPO)

机译:N,N-二异丁基-2-(辛基苯基氧膦基)乙酰胺(CmpO)晶体结构和分子模型的比较

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The compound crystallizes in the space group P2(sub 1)/c with a=13. 446(6), b=22.280(7) (Angstrom), b=92.07(4)(degrees), and D(sub calc)=1.05 g/cm(sup 3) for Z=8 (20(degrees)C). Molecular mechanics, molecular dynamics, and MNDO calculations were also performed on CMPO utilizing the SYBYL(sup 2) suite of programs. Results from these calculations are compared to the crystal structure and to similar calculations performed on CMPO using ALCHEMY. The calculations agree fairly well with the crystal structure.

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