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

GAS PCM COSMO
Reaction ΔG ΔG ΔGaq ΔG aq ΔGaq ΔG aq
neutral cyclic reactions
P(OH)(OH)(-O-CH2CH2-O-)(OH) 5.38 (-5.38) 0.00 5.03 (-5.03) 0.00 5.12 (-5.12) 0.00
P(OH)(OH)(-O-CH2CH2-O-)(OCH3) 7.23 (-3.94) 3.29 6.27 (-4.07) 2.20 6.41 (-4.34) 2.07
P(OH)(OCH3)(-O-CH2CH2-O-)(OCH3) 7.62 (-7.62) 0.00 6.00 (-6.00) 0.00 6.11 (-6.11) 0.00
anionic cyclic reactions
P(O)(OH)(-O-CH2CH2-O-)(OH)(-) 3.05 (-3.05) 0.00 1.61 (-1.61) 0.00 1.66 (-1.66) 0.00
P(O)(OH)(-O-CH2CH2-O-)(OCH3)(-) 5.25 (-1.09) 4.16 2.65 (-0.94) 1.71 2.75 (-0.76) 1.99
P(O)(OCH3)(-O-CH2CH2-O-)(OCH3)(-) 1.49 (-1.49) 0.00 2.24 (-2.24) 0.00 2.17 (-2.17) 0.00
The lowest energy isomers have been used whenever several isomers exist