KINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PARTI. A MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSIS OF ETHYL VINYL ETHER

Abstract

Using a computer code called MOPAC, an acronym for a general Molecular Orbital
Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455),
the geometries and heats of formation of the reactant, the products and the trdnsition
state were computed by the MNDO semi- empiricalself consistent field (SCF) method
for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reactant and the
transition state also gave the enthalpies and entropies at various selected temperatures.
In the temperature range of the experimental pyrolytic study, the above
calculations yielded the Arrhenius parameters of the reaction in excellent agreement
with reported experimental results. This is significant in that it supplements the
number of instances [I, 2,3(a)- (g)], not exhaustively enumerated here, in which a
semi- empirical SCF method has been successfully used to study the reaction
mechanisms of many- atom molecules