REP(-) plus CH3O(-) TS
46 REP(-) plus CH3O(-) TS
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Geometry predicted using PM7
ΔHf: 82.0 kcal/mol, REF: Lopez, X., Dejaegere, A., Leclerc, F., York, D. M., Karplus, M., "Nucleophilic Attack on Phosphate Diesters: A Density Functional Study of In-Line Reactivity in Dianionic, Monoanionic, and Neutral Systems" J. Phys. Chem. B, 2006, 110, 11
CHARGE=-2
REP(-) plus CH3O(-) TS
h=81.97+"REP (2',3'-cyclic ribose ethylene phosphate anion)"+"CH3O(-)" hr=LDLY2006
C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0
C 1.57020000 1 0.0000000 0 0.0000000 0 1 0 0
O 1.38002100 1 108.8380170 1 0.0000000 0 1 2 0
O 1.42875400 1 108.3499280 1 -0.1478760 1 2 1 3
P 1.65197800 1 115.6660250 1 0.2563770 1 4 2 1
O 1.49609200 1 114.2917920 1 103.9725230 1 5 4 2
O 1.49349800 1 115.2870070 1 150.2080590 1 5 4 6
H 1.10661100 1 113.4514510 1 -120.3917180 1 1 2 3
C 1.55551500 1 103.7794320 1 -120.9599860 1 1 2 8
C 1.54002700 1 104.4080970 1 -118.2985720 1 2 1 4
H 1.10129900 1 113.7588470 1 -122.5905990 1 2 1 10
H 1.10116100 1 111.1921260 1 -101.9511720 1 9 1 2
H 1.09240900 1 113.9760600 1 -126.2634470 1 9 1 12
H 1.10345500 1 111.6406760 1 101.7112220 1 10 2 1
H 1.09402200 1 114.1679180 1 126.5454420 1 10 2 14
O 1.42628100 1 107.6465640 1 -115.6552720 1 9 1 13
O 2.09183200 1 159.3982320 1 -175.8539940 1 4 2 5
C 1.35395700 1 101.8418790 1 -61.3939360 1 17 4 2
H 1.11060600 1 109.1633690 1 164.0032950 1 18 17 4
H 1.10263200 1 112.8108360 1 119.1670030 1 18 17 19
H 1.10594500 1 111.8846940 1 122.0268720 1 18 17 20