Abstract
Density functional theory (DFT) calculations with a dispersion force correction under periodic boundary conditions have been applied to two kinds of crystalline forms of poly(methylene oxide) (PMO): trigonal lattice with a 9/5 helical chain (t-PMO) and orthorhombic lattice with two 2/1 helical chains (o-PMO). The following computational results were derived: optimized structure (lattice constants and atomic coordinates), interchain cohesive energy, infrared spectrum, thermodynamic functions, orthorhombic-to-trigonal transition temperature, and crystalline modulus. The DFT calculations reproduced the experimental polymorphic transition at 69 °C, and the evaluated elastic modulus of trigonal PMO lies within close range to the experimental values. This study has demonstrated that the advanced computational chemistry supplies reliable and quantitative information on polymer crystals.
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