<span style="font-size:12.0pt;font-family: "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-ansi-language: EN-IN;mso-fareast-language:EN-IN;mso-bidi-language:AR-SA" lang="EN-IN">C₃H₄: Interconversion of isomers</span>

Abstract

<span style="font-size:12.0pt;font-family: " times="" new="" roman";mso-fareast-font-family:"times="" roman";mso-ansi-language:="" en-in;mso-fareast-language:en-in;mso-bidi-language:ar-sa"="" lang="EN-IN">The reaction paths for the thermal interconversion of the various C₃H₄ isomers have been studied by the MNDO method and the activation barriers to the various isomerizations have been estimated. The transition state structures have been analyzed in terms of the orbital compositions of the frontier molecular orbitals and the overlap populations of the various bonds involved in the transition states. These have been interpreted to understand the mechanisms of the various interconversions. Vinylmethylene is found to play a central role in the isomerizations as its formation from the stable isomers, and subsequent rearrangement to the other isomers, is the most facile process among the various other competing reactions. The anti nonplanar geometry of vinylmethylene is found the intermediate in the interconversions.</span>