Table 3. HCN Formation Pathways Predicted by AutoMeKin in Comparison with the Previous DFT Study.
| Liu et al.83 | this worka |
|---|---|
| Direct Paths | |
| b | HCN-I, HCN-II (x2), HNC-I, HNC-II (x3) |
| b | HCN-a-I, HCN-a-II |
| Paths via CN Radical | |
| Path-1 | CN-i |
| Path-3 | CN-i′ |
| Path-a | CN-a-II |
| b | CN-II, CN-III (x3), CN-a-I, CN-a-III |
a
Pathways are named FRAG(-a-)-X, where FRAG is the chemical formula of the obtained fragment, X is a Roman numeral, and -a- refers to indole-a. Labels of products (PR) and minima (MIN) correspond to the RXNet obtained at Level3 from indole/indole-a. Numbers within parentheses indicate the number of individual pathways for channels containing more than one reaction path.
b
Not found in the previous DFT study.