The Joint Use of Catastrophe Theory and Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels−Alder Reaction between Ethylene and 1,3-Butadiene

Citations Over TimeTop 10% of 2003 papers

Abstract

The catastrophe theory has been used to investigate the reorganization of the localization basins, within the electron localization function formalism, along the intrinsic reaction coordinate associated with the reaction pathway of the Diels−Alder reaction between ethylene and 1,3-butadiene. There are distinguished seven phases (I−VII) characterized by a decay and formation of the double bonds, an accumulation of the nonbonding electron density on the C atoms involved in the formation of two sigma bonds and a ring closure processes. During the reaction 10 catastrophes occur belonging to two elementary types: fold and cusp. The transition structure is located in phase III, being determined by a “reduction” of the double CC bond of ethylene to the single bond, and it is not associated with any special event on the intrinsic reaction coordinate path. For the first time, it is shown that formation of two new sigma C−C bonds between ethylene and 1,3-butadiene begins in phase VI at 2.044Å.

Related Papers

• → Endogenous ethylene does not initiate but may modify geobending–A role for ethylene in autotropism(1983)40 cited
• → The effect of ethylene and short-chain saturated fatty acids on ethylene sensitivity and binding in ripening bananas(1991)22 cited
• → Effects of External Ethylene on the Production of Endogenous Ethylene in Olive Leaf Tissue(1988)7 cited
• Modification of ethylene-induced ripening of 'Hass' avocados by an ethylene absorbing filter(2001)
• Effects of 1-MCP on Fruit Firmness, Respiration and Ethylene Production Induced by Exogenous Ethylene in Nectarine Fruit(2005)