Mechanism of fulvic acid decay under the influence of microwave radiation: results of quantum chemical calculations

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Abstract

The primary products of fulvic acid thermolysis under microwave irradiation were studied using DFT quantumchemistry methods with BP86 and B3LYP potentials. The method of relaxation scanning of the most importantprocess paths leading to the rupture of peripheral C–H, C–O and C–C bonds and the formation of atomichydrogen, HO· and ·CO2H radicals was used. Secondary processes lead to the formation of molecular hydrogen,water, and carbon dioxide, respectively.

About the authors

S. A. Ananicheva

Institute of Applied Physics, Russian Academy of Sciences (IAP RAS)

Russia, Nizhny Novgorod

E. V. Gerasimova

N.I. Lobachevsky State University of Nizhny Novgorod (UNN); Institute of Applied Physics, Russian Academy of Sciences (IAP RAS)

Russia, Nizhny Novgorod; Russia, Nizhny Novgorod

S. V. Zelentsov

N.I. Lobachevsky State University of Nizhny Novgorod (UNN); Institute of Applied Physics, Russian Academy of Sciences (IAP RAS)

Email: zelentsov@chem.unn.ru
Russia, Nizhny Novgorod; Russia, Nizhny Novgorod

N. Yu. Peskov

N.I. Lobachevsky State University of Nizhny Novgorod (UNN); Institute of Applied Physics, Russian Academy of Sciences (IAP RAS)

Russia, Nizhny Novgorod; Russia, Nizhny Novgorod

M. Yu. Glyavin

Institute of Applied Physics, Russian Academy of Sciences (IAP RAS)

Russia, Nizhny Novgorod

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