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. 2023 Nov 6;9(11):2129–2137. doi: 10.1021/acscentsci.3c00926

Figure 6.

Figure 6

BEP correlations. We show two series of deuterated carboxylic acids of different ortho-substituents—R = H, X= Cl, F, CCH, CH2F, H, Me and R = Me, X= CN, Br, Cl, F, CHO, CCH, NMe2, H, Me—all in ascending order of the Gibbs energy change of isomerization (i.e., from left to right). All computations were performed at MP2/cc-pVDZ.