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. 2020 Oct 23;25(21):4908. doi: 10.3390/molecules25214908

Figure 10.

Figure 10

Correlation between the O-H, C-O and C=O bond lengths and of the ν(O-H), τ(C-O), and ν(C=O) vibrational frequencies of the experimentally relevant cis conformers and pKa values (water; 25 °C) for the studied molecules. From top-left to bottom-right panels (descending by columns), the slopes, intercepts of the fitted lines and the R2 parameters of the adjustements are: (−4.318 × 10−4, 0.970, 0.99897; −8.755 × 10−4, 0.972, 0.97477), (2.750 × 10−3, 1.347, 0.99982; 4.550 × 10−3, 1.339, 0.99409), (1.560 × 10−3, 1.202, 0.99852; 3.290 × 10−3, 1.195, 0.99014), (6.162, 3746.3, 0.99771; 12.052, 3721.9, 0.96834), (−7.968, 608.4, 0.60329; −13.522, 632.6, 0.99916), (−2.217, 1794.8, 0.99791; −13.544, 1842.1, 0.97844), (2.063, 3569.6, 0.90715; 3.504, 3555.4, 0.96512), (−1.331, 579.8, 0.66553; −3.277, 588.2, 0.98402), (−1.436, 1770.7, 0.65948; −6.422, 1792.3, 0.96951). For both 2-fluorobenzoic acid and 2-chlorobenzoic acid, calculated bond lengths and vibrational frequencies are the means of the values obtained for the two cis conformers.