Abstract
For isotactic poly(methyl methacrylate) (it-PMMA), structural reasons on the rather complicated crystal structure with the space group Fdd2 determined by X-ray analysis were investigated. The X-ray diffraction intensity distribution of the first layer line was found to reflect the locations of the (10/1) double-stranded helices along the c-axis. And the energy calculation indicated that the packing-mode of double-stranded helices accompanying the space group Fdd2 is ∼2.0–2.5 kcal mol−1 monomer−1 more stable than those with Pnn2, Pba2, and P21/a as calculated by molecular mechanics energy calculations. For it-PMMA, the present X-ray study and crystal energy calculations support the rather complicated crystal structure.
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