Journal ArticleDOI
Theoretical studies of halocarbene cycloaddition selectivities: A new interpretation of negative activation energies and entropy control of selectivity
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In this article, the MP2/3-21G basis set was used for cycloadditions of CF2 and CCl2 with ethylene and substituted alkenes.About:
This article is published in Tetrahedron.The article was published on 1985-01-01. It has received 112 citations till now.read more
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From Force Fields to Dynamics: Classical and Quantal Paths
Donald G. Truhlar,Mark S. Gordon +1 more
TL;DR: Reaction path methods provide a powerful tool for bridging the gap between electronic structure and chemical dynamics, and applications to atom and diatom reactions in the gas phase and at gas-solid interfaces and to reactions of polyatomic molecules in theGas phase, in clusters, and in aqueous solution are discussed.
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Nucleophilie‐ und Elektrophilieskalen als Ordnungsprinzipien polarer organischer und metallorganischer Reaktionen
Herbert Mayr,Matthias Patz +1 more
TL;DR: In this article, anknupfung an die Reaktivitatsskalen von Ritchie und Sweigart/Kane-Maguire macht eine einheitliche Behandlung einer grosen Zahl polarer Reaktionen moglich.
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Kinetic studies of carbocation-carbanion combinations: key to a general concept of polar organic reactivity.
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Entropy control of the cross-reaction between carbon-centered and nitroxide radicals.
TL;DR: Absolute rate constants for the cross-coupling reaction of several carbon-centered radicals with various nitroxides and their temperature dependence have been determined in liquids by kinetic absorption spectroscopy.
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Journal ArticleDOI
The Activated Complex in Chemical Reactions
TL;DR: In this paper, the probability of the activated state is calculated using ordinary statistical mechanics, and the probability multiplied by the rate of decomposition gives the specific rate of reaction, and necessary conditions for general statistical treatment to reduce to the usual kinetic treatment are given.
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Approximate fourth-order perturbation theory of the electron correlation energy
R. Krishnan,John A. Pople +1 more
TL;DR: In this article, an approximate fourth-order expression for the electron correlation energy in the Moller-Plesset perturbation scheme is proposed, which takes into account all the contributions to the fourthorder energy neglecting only those of the triple-substituted determinants.
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Trimethylene and the addition of methylene to ethylene
TL;DR: In this paper, the potential surface for the addition of methylene to ethylene is explored in detail, and the question of the existence and electronic structure of a trimethylene intermediate CH2CH 2CH2CH2 is discussed.
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A systematic theoretical study of harmonic vibrational frequencies: The ammonium ion NH4+ and other simple molecules
TL;DR: In this paper, the authors used analytical gradient techniques to predict the harmonic vibrational frequencies of HCN, H2CO, H 2O, CH4 and NH4+ at several levels of molecular electronic structure theory.