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Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network [post]

Sayan Maiti, Abhijeet Sadashiv Gangan, Ashwini Anshu, Rashid Rafeek V. Valappil, Brahmananda Chakraborty, Lavanya M. Ramaniah, Varadharajan Srinivasan
2020 unpublished

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<p>The pressure induced polymerization of molecular</p> <p>solids is an appealing route to obtain pure,</p> <p>crystalline polymers without the need for radical</p> <p>initiators. Here, we report a detailed density</p> <p>functional theory (DFT) based study of the</p> <p>structural and chemical changes that occur in</p> <p>defect free solid acrylamide, a hydrogen bonded</p> <p>crystal, when it is subjected to hydrostatic pressures.</p> <p>Our calculations predict a polymerization</p>
more » ... of 94 GPa, in contrast to experimental</p> <p>estimates of 17 GPa, while being able</p> <p>to reproduce the experimentally measured pressure</p> <p>dependent spectroscopic features. Interestingly,</p> <p>we find that the two-dimensional hydrogen</p> <p>bond network templates a topochemical</p> <p>polymerization by aligning the atoms through</p> <p>an anisotropic response at low pressures. This</p> <p>results not only in conventional C-C, but also</p> <p>unusual C-O polymeric linkages, as well as a</p> <p>new hydrogen bonded framework, with both NH...</p> <p>O and C-H...O bonds.</p>
doi:10.26434/chemrxiv.12519881.v1 fatcat:tf3ivt7ub5crxptgyf3kpovsoy
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Sayan Maiti, Abhijeet Sadashiv Gangan, Ashwini Anshu, Rashid Rafeek V. Valappil, Brahmananda Chakraborty, Lavanya M. Ramaniah, Varadharajan Srinivasan. "Pressure Induced Topochemical Polymerizationof Solid Acryalmide Facilitated by Anisotropic Response of Hydrogen Bond Network." (2020)