QUANTUM-CHEMICAL STUDY OF ISOMERIZATION OF NITRO COMPOUNDS IN THE TRIPLET STATE |
| 6 | |
| 2013 |
| scientific article | 541.143/144.8+541.17 | ||
| 113-118 | uB3LYP, isomerization, triplet state, quantum-chemical simulation, activation energy, uB3LYP |
| Isomerization reactions of nitro compounds into nitroso oxides in triplet and singlet states have been studied by the methods of modern quantum chemistry. Rearrangement activation energy values have been obtained. |
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