Supporting Information
Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways
Poliana Lima da Silva, Luciana Guimarães and Josefredo R. Pliego Jr.
Departamento de Ciências Naturais, Universidade Federal de São João del-Rei 36301-160, São João del-Rei, MG, Brazil.
Geometries of minima and transitions states were obtained at CPCM/X3LYP/631(+)G(d) level.
TS1a Total Energy: -344.626714 a.u. Atom
x
y
z
O
-0.2647633366
0.4779692757
-1.1800387364
C
-0.2559650564
-0.2551777947
-0.0768733039
O
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C
-1.4316913635
-1.0980815398
0.3033516683
C
2.1100314516
-0.0015598573
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H
-1.3921503045
-1.3822707953
1.3558219802
H
-1.3968809820
-2.0097386244
-0.3071640635
H
-2.3612196402
-0.5745362970
0.0803242528
H
2.8967634006
-0.5048970953
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S1
H
2.0491208764
1.0519784190
0.2775813140
H
2.2533362795
-0.1187238520
-1.0683130101
O
-0.6773069592
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H
-0.6037296423
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-0.6087880658
H
-1.5781001535
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TS1b Total Energy: -421.057504 a.u. Atom
x
y
z
O
-0.2647633366
0.4779692757
-1.1800387364
C
-0.2559650564
-0.2551777947
-0.0768733039
O
0.8837686969
-0.6694534357
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C
-1.4316913635
-1.0980815398
0.3033516683
C
2.1100314516
-0.0015598573
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H
-1.3921503045
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H
-1.3968809820
-2.0097386244
-0.3071640635
H
-2.3612196402
-0.5745362970
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H
2.8967634006
-0.5048970953
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H
2.0491208764
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H
2.2533362795
-0.1187238520
-1.0683130101
O
-0.6773069592
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H
-0.6037296423
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H
-1.5781001535
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TS1c Total Energy: -497.471510 a.u. Atom
x
y
z S2
C
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-1.3031168281
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C
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O
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H
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H
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H
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O
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H
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O
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H
0.3172547274
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TS1d Total Energy: -573.888328 a.u. Atom
x
y
z
C
0.5570963378
-2.5157334914
-1.2315982176
C
-0.6146197286
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O
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O
-0.7025071111
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C
-1.8524979780
-1.7060339971
1.4935003651 S3
H
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H
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H
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H
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H
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H
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H
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O
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H
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O
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H
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H
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H
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H
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H
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H
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MS1 Total Energy: -620.818583 a.u. Atom
x
y
z
C
1.5896529415
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C
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O
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O
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O
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C
-2.0055688468
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H
1.5531775733
1.7556051592
-0.3966595058 S4
H
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H
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H
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H
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S5
