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A theoretical study of the N8 cubane to N8 pentalene isomerization reaction

Evangelisti, Stefano
Widmark, Per-Olof
Roos, Björn O.
Published in Theoretical Chemistry Accounts. 1998, vol. 97, no. 1-4, p. 136-142
Abstract The isomerization reaction of cubic N8 to the planar bicyclic structure analogous to pentalene has been investigated using multiconfigurational self-consistent field and second-order perturbation theory (CASPT2). Comparative calculations using density functional theory have also been performed. Five local minima on the energy surface have been found, and the transition states between each two consecutive minima have been determined. The results show that all steps in the isomerization process, except one, can proceed via a set of transition states with moderately high energy barriers (10–20kcal/mol).
Keywords CASPT2N8 isomersTransition statesPerturbation theoryHigh energy density materialMulticonfigurational SCF theory
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Research group Groupe Gagliardi
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GAGLIARDI, Laura et al. A theoretical study of the N8 cubane to N8 pentalene isomerization reaction. In: Theoretical Chemistry Accounts, 1998, vol. 97, n° 1-4, p. 136-142. https://archive-ouverte.unige.ch/unige:2950

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Deposited on : 2009-09-21

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