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. Author manuscript; available in PMC: 2021 May 27.
Published in final edited form as: J Phys Chem B. 2020 Jan 22;124(5):828–839. doi: 10.1021/acs.jpcb.9b08850

Figure 4.

Figure 4.

Partial charge assignments for 1-ethoxypropene and the vinyl ether linkage of PLAPE: (A) 1-ethoxypropene and (B) PLAPE (units of elementary charge, +e). Charges on heavy atoms are shown. Other charges for PLAPE are identical to C36 assignments for DOPE. 1-Ethoxypropene charges were taken directly from the vinyl region of PLAPE as a model for fitting dihedral parameters, so this should not be considered a stand-alone model. QM results for charges of 1-ethoxypropene are given in Figure S4.