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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Is the Mechanism of the 2+2 Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical?A Completely Renormalized Coupled Cluster Study
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Is the Mechanism of the 2+2 Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical?A Completely Renormalized Coupled Cluster Study

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摘要

The mechanism of the 2+2 cycloaddition reaction of cyclopentyne to ethylene has been studied using the completely renormalized coupled cluster method with singles,doubles,and noniterative triples (CR-CCSD(T)).In agreement with the experimentally observed stereochemistry,the CR-CCSD(T) method favors the concerted pathway involving a 2+1 transition state,whereas the popular CCSD(T) method,which is often regarded as the "gold standard" of electronic structure theory,and low-order multireference methods support the less probable biradical mechanism.In addition,the CCSD(T) approach produces an erroneous description of some transition states and intermediates,particularly those which have a significant biradical character.The CR-CCSD(T) calculations indicate that the reaction is a highly exothermic (DELTA G_r~(298)=-68 kcal/mol),predominantly concerted process with a relatively low activation barrier on the order of 13-16 kcal/mol which permits its thermal occurrence.

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