Mechanism Study of Acetamiprid reactions with Peroxide and Oxygen in vacuum by using Ab Initio and semiemprical calculations

Abstract

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 under standing 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 .