Journal ArticleDOI
Ab initio Study of Diels‐Alder Reactions of Cyclopentadiene with Ethylene, Isoprene, Cyclopentadiene, Acrylonitrile, and Methyl Vinyl Ketone.
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In this article, the structures and energy properties of Diels-Alder reactions between cyclopentadiene and ethylene, isoprene and methyl vinyl ketone were investigated.Abstract:
Ab initio molecular orbital calculations have been used to investigate the structures and energetics for the reactants and transition states of Diels-Alder reactions between cyclopentadiene and ethylene, isoprene, cyclopentadiene, acrylonitrile, and methyl vinyl ketone (MVK). Geometry optimizations were performed with both RHF/3-21G and RHF/6-31G * calculations, and the energies were computed to the MP3/6-1G * //6-31G * level in each case. Calculations the vibrational frequencies permitted computation of the enthalpies and entropies of activationread more
Citations
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The Diels-Alder reaction and biopolymer catalysis
TL;DR: The notion that RNA can accelerate reactions through Lewis acid catalysis suggests that modified RNA may serve as a tunable catalytic platform for the creation of structurally diverse compounds using a variety of powerful chemical transformations.
Journal ArticleDOI
Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors
TL;DR: In this article, an analysis of charge transfer processes in a series of Diels-Alder reactions between cyclopentadiene (Cp) and cyano substitutions on ethylene has been studied.
Journal ArticleDOI
Spatial Separation of the Conformers of Methyl Vinyl Ketone.
TL;DR: In this article, a molecular beam of methyl vinyl ketone with a rotational temperature of 1.2(2) K was used to demonstrate the spatial separation of s-cis and s-trans conformers of the compound using the electrostatic deflector.
Journal ArticleDOI
Visualization of electron density changes along chemical reaction pathways
Chance Lander,Vardhan B. Satalkar,Junjie Yang,Xiaoliang Pan,Zheng Pei,Aayushi Chatterji,Chung-Heng. Liu,Kenneth M. Nicholas,Robert H. Cichewicz,Zhibo Yang,Yihan Shao +10 more
TL;DR: In this article , a simple procedure for visualising the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of another stationary structure.
References
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Journal ArticleDOI
Ab initio study of Diels-Alder reactions of cyclopentadiene with ethylene, isoprene, cyclopentadiene, acrylonitrile, and methyl vinyl ketone
TL;DR: In this article, the structures and energy properties of Diels-Alder reactions between cyclopentadiene and ethylene, isoprene and methyl vinyl ketone were investigated.