Abstract

Joseph Lianbuanga*¹ and Zodinpuia Pachuau²

DOI : http://dx.doi.org/10.13005/ojc/350241

The selected isomers of  C₈H₁₃⁺ are calculated to predict its relative energies and their stability for each species at the levels of density functional theory (DFT) using 6-311G+dp basis set. We also attempted to predict the isomerisation or mechanistic pathways by locating the transition States through the interruption of diagonal matrix as confirmed by the imaginary Eigen value one. The isomers of the known and new isomers are revealed and analysed after optimisation. The geometrical analysis proposed that Iso- VII might be the most stable isomer which is also proved by heat of reactions analysis and the activation energy of all the inter conversions are compared in the energy profile diagram.

Bicyclo[5.1.0]Octane; Bicycle[4.2.0]Octane; Geometrical Analysis and Energy Profile Diagram; Heat of Reactions; Octahydropentalene

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