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Quantum-chemical modeling of the photo-oxidation reaction of acetylene nitro compounds

The simulation of photooxidation reaction of acetylene by triplet nitro compounds was performed by means of the uB3LYP/6-31g+(d) quantum chemistry method. HNO2 was selected as an oxidizing agent, and acetylene was used as a substrate in quantum chemistry calculations of the reactions giving glyoxal as a product. The final product is obtained in four stages, the transition state geometry and activation energy were determined for all steps involved.

Keywords: uB3LYP, reaction mechanism, the triplet state, transitional state, imaginary frequency.