Author(s):
Koustubh Jagtap, Kiran Zinjurate, Rahul Ligade, Rahul Bhondwe
Email(s):
rsbchem2020@gmail.com
DOI:
10.52711/0974-4150.2023.00034 
Address:
Koustubh Jagtap, Kiran Zinjurate, Rahul Ligade, Rahul Bhondwe*
Post graduate department of Chemistry, Tuljaram Chaturchand College, Baramati, Pune 413102, Maharashtra, India.
*Corresponding Author
Published In:
Volume - 16,
Issue - 3,
Year - 2023
ABSTRACT:
The current investigation is carried out to study stability of Diels-Alder adduct methyl 2-methoxycyclohex-3-ene-1 where (a) and (e) represent axial and equatorial orientation of group .The region-selective mechanism of Diels-Alder reaction between 1-methoxy 1,3butadiene (1) and methyl acrylate (2) to give methyl 2-methoxycyclohex-3-ene-1-carboxylate (3) is studied using Density Functional Theory (DFT). There are three possible stereo-chemical products possible for this reaction such as axial-axial (a,a), equatorial-equatorial (e,e) and axial-equatorial (a,e). Density Functional Theory was carried out to study the optimized molecular structure and the Potential Energy Surface (PES) Scan. The Frontier Molecular Orbital (FMO) energy calculations were carried out and HOMO LUMO energy gap was calculated to analyse the stability and reactivity. The Molecular Electrostatic Potential (MEP) study was carried out to analyse the surface of the molecule. FTIR spectra show the vibrational analysis of molecule.
Cite this article:
Koustubh Jagtap, Kiran Zinjurate, Rahul Ligade, Rahul Bhondwe. Density Functional Theory (DFT) Study of Methyl 2-methoxycyclohex-3-ene-1-carboxylate for structure optimization, transition state, vibrational, electronic and PES scan. Asian Journal of Research in Chemistry 2023; 16(3):216-0. doi: 10.52711/0974-4150.2023.00034
Cite(Electronic):
Koustubh Jagtap, Kiran Zinjurate, Rahul Ligade, Rahul Bhondwe. Density Functional Theory (DFT) Study of Methyl 2-methoxycyclohex-3-ene-1-carboxylate for structure optimization, transition state, vibrational, electronic and PES scan. Asian Journal of Research in Chemistry 2023; 16(3):216-0. doi: 10.52711/0974-4150.2023.00034 Available on: https://ajrconline.org/AbstractView.aspx?PID=2023-16-3-4
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