Table 3: Reaction rate constants of decarboxylation and dehydration reactions of acetic acid using both level of theories.
T (K) |
Decarboxylation |
Dehydration |
B3LYP |
M06-2X |
B3LYP |
M06-2X |
k1 (sec-1) |
k2 (sec-1) |
k1 (sec-1) |
k2 (sec-1) |
k3 (sec-1) |
298 |
1.31E+03 |
1.71E-34 |
4.59E+03 |
6.40E-37 |
6.44E-44 |
8.83E-46 |
300 |
1.51E+03 |
3.46E-34 |
5.23E+03 |
1.34E-36 |
1.51E-43 |
2.16E-45 |
400 |
4.23E+05 |
1.69E-22 |
1.23E+06 |
2.53E-24 |
1.35E-29 |
5.82E-31 |
500 |
1.27E+07 |
1.84E-15 |
3.30E+07 |
6.18E-17 |
3.45E-21 |
2.84E-22 |
600 |
1.25E+08 |
9.39E-11 |
3.03E+08 |
5.37E-12 |
1.45E-15 |
1.84E-16 |
700 |
6.43E+08 |
2.23E-07 |
1.48E+09 |
1.84E-08 |
1.55E-11 |
2.70E-12 |
800 |
2.21E+09 |
7.66E-05 |
4.89E+09 |
8.41E-06 |
1.68E-08 |
3.69E-09 |
900 |
5.81E+09 |
7.31E-03 |
1.25E+10 |
9.93E-04 |
3.92E-06 |
1.03E-06 |