許慧霖-第十四週作業

2022/12/20

•Find the transition state and calculate the barrier height for CH₃F + F⁻ → CH₃F + F⁻ with following model.

Model：

Gas/Microsolvation/Continuum Model

method：

MP2/aug-cc-pVTZ

•Check and correct the data in our homework these weeks.

•Microsolvation

%mem=100MW
%NprocShared=4
%chk=CH3F+F-_h2o_ts
#MP2/aug-cc-pVDZ OPT(TS,CalcFC) FREQ
TS of F-(H2O) + CH3F
-1 1
F,0,1.7945766416,-0.7850686186,0.0160195641
C,0,0.0944192186,-1.1853948563,0.0065383498
H,0,-0.1157607456,-0.6536548289,0.9259753804
H,0,-0.0925006691,-0.7081901376,-0.9472088741
H,0,0.2730875112,-2.2519490524,0.0398018574
F,0,-1.7836720794,-1.6254666675,-0.0039945266
O,0,1.776734364,1.8578961728,-0.0620420218
H,0,1.8511262952,0.8673186283,-0.031947655
H,0,0.8213954635,1.9927513601,-0.0783140742

TS：-315.308962　Hartree

CH₃F：-315.340897　Hartree

ΔV ^≠：0.03193 Hartree = 20.04 kcal/mol

m txt.

m out.

•Gas

%mem=100MW
%NprocShared=4
%chk=CH3F+F-_h2o_ts
#MP2/aug-cc-pVDZ SCF=InCore opt freq
TS of F-(H2O) + CH3F
-1 1
F,0,1.7945766416,-0.7850686186,0.0160195641
C,0,0.0944192186,-1.1853948563,0.0065383498
H,0,-0.1157607456,-0.6536548289,0.9259753804
H,0,-0.0925006691,-0.7081901376,-0.9472088741
H,0,0.2730875112,-2.2519490524,0.0398018574
F,0,-1.7836720794,-1.6254666675,-0.0039945266
O,0,1.776734364,1.8578961728,-0.0620420218
H,0,1.8511262952,0.8673186283,-0.031947655
H,0,0.8213954635,1.9927513601,-0.0783140742

gas txt.

gas out.

TS：-315.308962　Hartree

CH₃F：-315.340897　Hartree

ΔV ^≠：0.03193 Hartree = 20.04 kcal/mol

•Continuum Model

%mem=100MW
%NprocShared=4
%chk=CH3F con
#MP2/aug-cc-pVDZ Geom=Check SCRF(PCM,Solvent=Water)
TS of CH3F con
-1 1
F,0,1.7945766416,-0.7850686186,0.0160195641
C,0,0.0944192186,-1.1853948563,0.0065383498
H,0,-0.1157607456,-0.6536548289,0.9259753804
H,0,-0.0925006691,-0.7081901376,-0.9472088741
H,0,0.2730875112,-2.2519490524,0.0398018574
F,0,-1.7836720794,-1.6254666675,-0.0039945266
O,0,1.776734364,1.8578961728,-0.0620420218
H,0,1.8511262952,0.8673186283,-0.031947655
H,0,0.8213954635,1.9927513601,-0.0783140742

c txt.

c out.

1 hartree = 627.5095 kcal/mol（資料來源：https://lab409chem.ccu.edu.tw/var/file/80/1080/img/866/qchem.pdf）

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友善列印