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NameBrianna Coia
Organization or InstitutionFlorida State University

Conformational Bias in Ab initio Ring Strain Energy Calculations of Complex Cyclopentene Derivatives.


Brianna M. Coia and Justin G. Kennemur

Author Institution(s)

Florida State University


Ring Opening Metathesis Polymerization (ROMP) offers a multitude of opportunities to fabricate novel materials through exploiting the enthalpic driving force (ΔHp) of the equilibrium polymerization, cycloolefin monomer ring strain energies (RSE). Experimental design and execution to afford unprecedented and unique materials from the understudied ROMP of lower RSE monomers, like cyclopentenes, would be facilitated and accelerated through accurate RSE predictions using density functional theory (DFT). It is notable that monomers with low RSE may be more challenging to polymerize, yet they have a distinct ability to depolymerize through ring closing metathesis. Such materials are therefore ideal for chemical recycling to monomer, which also places high value in understanding the monomer ring strain. While several efforts have been made to accurately predict RSEs through different computational approaches, many of these previous studies circumvent the exigent issue of conformational considerations. To optimize the assistance of DFT calculations in reducing experimental cost and effort, monomers containing complex side chains must be feasible to study. Therefore, the issue of conformational bias is addressed its influences on RSE predictions calculated using homodesmotic reactions with DFT will be discussed.