General Reaction Table information
Name Description
EsterificationLevelAcyclic Degree of esterification effects on pseudorotation

GAS PCM COSMO
Reaction ΔG ΔG ΔGaq ΔG aq ΔGaq ΔG aq
neutral acyclic reactions
P(OH)5 6.15 (-6.15) 0.00 5.52 (-5.52) 0.00 5.68 (-5.68) 0.00
P(OH)4(OMe) 5.97 (-5.52) 0.45 5.81 (-4.63) 1.18 6.28 (-4.70) 1.58
P(OH)3(OMe)2 6.27 (-6.21) 0.06 5.77 (-6.29) -0.52 5.79 (-5.97) -0.18
P(OH)2(OMe)3 8.07 (-5.82) 2.25 7.20 (-6.18) 1.02 7.05 (-5.52) 1.53
P(OH)(OMe)4 7.02 (-7.02) 0.00 6.05 (-6.05) 0.00 6.24 (-6.24) 0.00
P(OMe)5 5.36 (-5.36) 0.00 5.77 (-5.77) 0.00 5.83 (-5.83) 0.00
anionic acyclic reactions
P(O)(OH)4(-) 7.19 (-7.19) 0.00 3.43 (-3.43) 0.00 3.53 (-3.53) 0.00
P(O)(OH)3(OMe)(-) 7.73 (-3.41) 4.32 3.91 (-0.56) 3.35 3.88 (-0.54) 3.34
P(O)(OH)2(OMe)2(-) 4.93 (-1.01) 3.92 3.88 (-2.22) 1.66 3.74 (-2.12) 1.62
P(O)(OH)(OMe)3(-) 6.71 (-1.26) 5.45 4.35 (-0.38) 3.97 4.42 (-0.23) 4.19
P(O)(OMe)4(-) 3.77 (-3.77) 0.00 4.44 (-4.44) 0.00 4.37 (-4.37) 0.00
The lowest energy isomers have been used whenever several isomers exist