Comparison of DFT Methods for the Investigation of the Reduction Mechanisms of Aromatic Nitro- and Nitroso Compounds
The main goal of this paper is to find an adequate level of theory for the computational investigation of the reduction mechanisms of aromatic nitro- and nitroso compounds. To this end, five standard reduction potentials of nitro- and nitrosobenzene in three different solvents and four pKa values of...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Croatian Chemical Society
2016-06-01
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| Series: | Croatica Chemica Acta |
| Online Access: | http://hrcak.srce.hr/file/222315 |