Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene
about
Mechanistic, crystallographic, and computational studies on the catalytic, enantioselective sulfenofunctionalization of alkenes.The reaction of N2O with phenylium ions C6(H,D)5(+): an integrated experimental and theoretical mechanistic study.The open-cubane oxo-oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O-O bond formation in the S4 state.Influence of Polarity and Activation Energy in Microwave-Assisted Organic Synthesis (MAOS).The Diels-Alder reaction of 4,6-dinitrobenzofuroxan with 1-trimethylsilyloxybuta-1,3-diene: a case example of a stepwise cycloaddition.Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.A quantum chemistry study of Diels-Alder dimerizations in benzene and anthracene.Transition state-finding strategies for use with the growing string method.[2n2π + 2n2π] cycloadditions: an alternative to forbidden [4π + 4π] processes. The case of nitrone dimerization.Wave packets in a bifurcating region of an energy landscape: Diels-Alder dimerization of cyclopentadiene.Reaction Mechanism of 3,4-Dinitrofuroxan Formation from Glyoxime: Dehydrogenation and Cyclization of Oxime.Antagonistic functionalized nucleation and oxidative degradation in combustive formation of pyrene-based clusters mediated by triplet O and O2 : theoretical study.Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations.Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis.A mechanochemical study of the effects of compression on a Diels-Alder reaction.Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method.An insight into the Lewis acid-catalyzed intramolecular aminocyanation and oxycyanation of alkenes: a concerted or stepwise mechanism.1,2,4-Triazine vs. 1,3- and 1,4-Oxazinones in Normal- and Inverse-Electron-Demand Hetero-Diels-Alder Reactions: Establishing a Status Quo by Computational AnalysisUnderstanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors
P2860
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P2860
Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene
description
im Januar 1996 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 1996
@uk
name
Density Functional Theory Pred ...... tion of Butadiene and Ethylene
@en
Density Functional Theory Pred ...... tion of Butadiene and Ethylene
@nl
type
label
Density Functional Theory Pred ...... tion of Butadiene and Ethylene
@en
Density Functional Theory Pred ...... tion of Butadiene and Ethylene
@nl
prefLabel
Density Functional Theory Pred ...... tion of Butadiene and Ethylene
@en
Density Functional Theory Pred ...... tion of Butadiene and Ethylene
@nl
P2093
P356
P1476
Density Functional Theory Pred ...... tion of Butadiene and Ethylene
@en
P2093
Brett Beno
E. Goldstein
K. N. Houk
P304
P356
10.1021/JA9601494
P407
P577
1996-01-01T00:00:00Z