Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects-Reference-Cited by-同舟云学术

Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects

Published:2016 Issue:103 Volume:6 Page:101697-101706
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Khan Tuhin S.¹²³⁴⁵,Gupta Shelaka¹²³⁴⁵,Alam Md. Imteyaz¹²³⁴⁵,Haider M. Ali¹²³⁴⁵

Affiliation:

1. Renewable Energy and Chemicals Laboratory

2. Department of Chemical Engineering

3. Indian Institute of Technology Delhi

4. New Delhi-110016

5. India

Abstract

The retro-Diels–Alder (rDA) reaction of partially saturated 2-pyrones were studied using density functional theory (DFT) calculations in polar and non-polar solvents, and fundamental descriptors were proposed to understand the electronic and solvent effect.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA22303F

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