PES of bisabolyl cation conformer
Y. J. Hong and D. J. Tantillo, J. Am. Chem. Soc. 2009, 131, 7999–8015.
DOI: 10.1021/ja9005332
XYZ coordinates and energies are taken from
Supporting Information
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B3LYP/6-31+G(d,p)//B3LYP/6-31+G(d,p)
kcal/mol
12 -
~
~
11 -
8 -
7 -
6 -
5 -
4 -
3 -
2 -
1 -
0 -
-1 -
~
~
-2 -
-4 -
-5 -
-6 -
-7 -
-8 -
-9 -
-10 -
-11 -
-12 -
-11.52 kcal
G1q
-11.52 kcal
-9.59 kcal
F2
-9.59 kcal
-10.09 kcal
F1
-10.09 kcal
-8.38 kcal
E1
-8.38 kcal
-0.25 kcal
E1--F1
-0.25 kcal
2.13 kcal
E1-F1
2.13 kcal
-7.76 kcal
E2
-7.76 kcal
0.44 kcal
E2--F2
0.44 kcal
2.91 kcal
E2-F2
2.91 kcal
-5.96 kcal
C2
-5.96 kcal
2.91 kcal
C2-E1
2.91 kcal
-5.00 kcal
C3
-5.00 kcal
3.21 kcal
C3-E2
3.21 kcal
-1.27 kcal
C1
-1.27 kcal
0.02 kcal
C1-C2
0.02 kcal
0.00 kcal
A0
0.00 kcal
0.87 kcal
B1
0.87 kcal
1.52 kcal
B1-C1
1.52 kcal
1.46 kcal
B2-C3
1.46 kcal
0.91 kcal
B2
0.91 kcal
0.86 kcal
B3q
0.86 kcal
0.94 kcal
B3q-G1q
0.94 kcal
3.53 kcal
A1
3.53 kcal
11.74 kcal
A1-B1
11.74 kcal
5.94 kcal
A3q
5.94 kcal
12.10 kcal
A3q-B3q
12.10 kcal
6.75 kcal
A2
6.75 kcal
11.84 kcal
A2-B2
11.84 kcal
mPW1PW91/6-31+G(d,p)//B3LYP/6-31+G(d,p)
kcal/mol
10 -
~
~
9 -
7 -
6 -
~
~
5 -
3 -
2 -
1 -
0 -
-1 -
-2 -
~
~
-3 -
-5 -
-6 -
-7 -
-8 -
-9 -
-10 -
-11 -
-12 -
-13 -
-14 -
~
~
-15 -
-19 -
-20 -
-21 -
-22 -
-23 -
-24 -
-23.79 kcal
G1q
-23.79 kcal
-22.75 kcal
F1
-22.75 kcal
-22.35 kcal
F2
-22.35 kcal
-21.08 kcal
E1
-21.08 kcal
-14.02 kcal
E1--F1
-14.02 kcal
-11.93 kcal
E1-F1
-11.93 kcal
-20.50 kcal
E2
-20.50 kcal
-13.33 kcal
E2--F2
-13.33 kcal
-11.17 kcal
E2-F2
-11.17 kcal
-14.08 kcal
C2
-14.08 kcal
-9.49 kcal
C2-E1
-9.49 kcal
-13.04 kcal
C3
-13.04 kcal
-9.11 kcal
C3-E2
-9.11 kcal
-7.83 kcal
C1
-7.83 kcal
-6.24 kcal
C1-C2
-6.24 kcal
-1.52 kcal
B2-C3
-1.52 kcal
-1.96 kcal
B1-C1
-1.96 kcal
-2.01 kcal
B3q-G1q
-2.01 kcal
-1.17 kcal
B3q
-1.17 kcal
-0.55 kcal
B1
-0.55 kcal
0.00 kcal
A0
0.00 kcal
-0.23 kcal
B2
-0.23 kcal
2.35 kcal
A1
2.35 kcal
9.72 kcal
A1-B1
9.72 kcal
6.31 kcal
A2
6.31 kcal
9.91 kcal
A2-B2
9.91 kcal
5.74 kcal
A3q
5.74 kcal
10.20 kcal
A3q-B3q
10.20 kcal