Mechanism study of acetamiprid reactions with peroxide and oxygen in vacuum by using ab initio and semiemprical calculations

Abstract EN

Study of Acetamiprid reaction with peroxide and oxygen have been done in hypothetical photo vacuumed cell ,by using Quantum methods (Ab-initio & semiemprical), that’s included in Hyper Chem 7.52 program.

to understanding the sequence reaction mechanism,when UV-light radiation used to produced initiated free radicals, also intermediates ,and transition structures involved during the reactions.

Chemical activity and chemical interaction of reactants and products have been studied by Surface potential energy calculations.

To estimated the high probable active sites in attachment of free radicals, the energetic properties have been studied, as total energy, atomic charge, bond stability bond torsion, electric static field, vibration spectrum, and heat formation content.

The probable transition state of first cleavage step have been studied through calculation of total energy, zero point energy, electric dipole moment constant, vibration spectrum, and heat change formation.

Also activation energy barrier calculation of forward and back ward reactions are done for cleavage step of pesticide.

Thirty seven of different chemical structure have been suggested and studied, that’s represent the most important components of reactions mechanism involved through sequence reactions.

All probable occurrence reactions during degradation of pesticide into minerals were studied,which high probably reactions that’s having lowest activation energy value are testing by comparing with other probable competitive reactions (another probabilities).total change in heat content of reaction have been calculated.

From this work they found Hydroxyl radicals produced at 533.84 nm from peroxide to initiated degradation of acetamiprid.

Cleavage reaction step of acetamiprid occurs through N8—C10 bond with activation energy 51.394 and 128.159 kCal mol-1 for attached reaction and cleavage reaction respectively.

First step are exothermic reaction with - 28.285 kCal mol-1.

Two chemical moiety are producing from cleavage step,which are 2- hydroy-ethyl Cyano amine and 2-Chloro-2-dimethyl amine Pyridil.

9 mole of peroxide and 12 mole of oxygen are required to convert one mole of acetamipride into 8H2CO3, 2CO2, 4HNO3, 2H2O, HCl, and 2H2.

The total heat content change for degraded one mole of acetamipride in vacuum equal to -28177.142 kCal mol-1.