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. 2014 Jan 21;10:224–236. doi: 10.3762/bjoc.10.18

Table 1.

Computationala comparison of HB catalyst motifs (cf. Figure 2).

motif NH–O [Å] ΔE (kcal/mol) angle (N1H1O1) angle (N2H2O2)
Ia urea 2.31 5.2 168.3 166.8
Ib thiourea 2.19 6.5 174.3 172.9
II squaramide 2.11 8.3 178.7 177.6
III PV-triamide 2.40 4.2 169.5 170.1
IV phosphazane 2.18 7.2 165.1 165.0

aAll computations performed with MARI-TPSS//def2-TZVP.