Theoretical study of the factors influencing the kinetic of 1, 3-dipolar cycloaddition reactions by regression analysis

الملخص EN

The single-and multi-parametric linear regression analysis is applied for the study of the influence of different factors on the kinetic of 1,3-dipolar cycloaddition reactions.

The rate constants of the addition of eight N-(substituted) maleimides on phthalazinium-2-dicyanomethanide (Butler et al., 1996) is correlated as dependent variable with the electron densities of the carbons involved in the addition reaction, the frontier orbital energy levels, and the steric energies of the transition states and products as independent variables.

Results of the analysis revealed that all mentioned factors affect the rate of the reaction, but to different extents.

The steric energy of the transition state and the electron density are the most influencing factors ; the energy of the lowest unoccupied molecular orbital and the steric energy of the products come next.

The energy of the highest occupied molecular orbital has the least influence on the reaction.