• Sunita Bansal
• Renu Parashar

Density function study is used to study the rearrangement of 2,3-epoxypropoxide anion. 2,3- epoxypropoxide anion arrangement also known as Payne rearrangement which involves epoxide ring to open the initial three membered ring and rearrange to form new ring (path I) and also involves alternate path of which procced through a four membered oxetane system(path II) . The energy barrier 11.8 Kcal mol -1 is predicted for the path I is lesser as compared to 32.6 kcalmol -1 predicted for path II . This shows that path I is more preferred over the path (II). This reaction is found to be exothermic in nature. All calculated values of geometries, activation energy are in good agreement with other post SCF method.

Density Functional Theory, B3LYP and B3PW91 functional, 6-31 G(d) basis set, Payne rearrangement, 2,3-epoxypropoxide anion, exothermicity.

"A DENSITY FUNCTIONAL STUDY OF REARRANGEMENT REACTION OF 2, 3- EPOXYPROPOXIDE ANION : PAYNE REARRANGEMENT", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.9, Issue 1, page no.a500-a507, January-2022, Available :http://www.jetir.org/papers/JETIR2201066.pdf

"A DENSITY FUNCTIONAL STUDY OF REARRANGEMENT REACTION OF 2, 3- EPOXYPROPOXIDE ANION : PAYNE REARRANGEMENT", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.9, Issue 1, page no. ppa500-a507, January-2022, Available at : http://www.jetir.org/papers/JETIR2201066.pdf