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Barriers to thermally allowed reactions and the elusiveness of neutral homoaromaticity
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This article is published in Journal of the American Chemical Society.The article was published on 1979-11-01. It has received 123 citations till now. The article focuses on the topics: Homoaromaticity.read more
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Structure‐property predictions for new planar forms of carbon: Layered phases containing sp2 and sp atoms
TL;DR: In this article, a new low energy phase of carbon, called graphyne, is predicted to have a crystalline state formation energy of 12.4 kcal/mol carbon, which appears to be much lower than for any carbon phase which contains acetylenic groups as a major structural component.
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Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization
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Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity
Daniel H. Ess,Kendall N. Houk +1 more
TL;DR: Computations of activation barriers and reaction energies for 1,3-dipolar cycloadditions by a high-accuracy quantum mechanical method (CBS-QB3) now reveal previously unrecognized quantitative trends in activation barriers.
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Aromaticity of pericyclic reaction transition structures: magnetic evidence
TL;DR: The transition states of thermally allowed pericyclic reactions are aromatic as mentioned in this paper, which is the consequence of cyclic electron delocalization, which can have σ and hybrid, and not just π character.
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Die Berechnung von Resonanzenergien; das MM2ERW‐Kraftfeld
TL;DR: In this paper, the MM2ERW force field was extended to conjugated π systems without embarking on quantum-mechanical methods, where resonance effects became important.