Quantum-chemical insight into mechanism of combined intra-intermolecular cycloaddition

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Authors

KULHÁNEK Petr POTÁČEK Milan KOČA Jaroslav

Year of publication 2004
Type Article in Periodical
Magazine / Source Collection of Czechoslovak Chemical Communications
MU Faculty or unit

Faculty of Science

Citation
Field Organic chemistry
Keywords criss-cross cycloadditions; density functional theory; molecular modeling
Description Two different reaction mechanism of a mixed criss-cross cycloaddition with opposite sequence of reaction steps, intra-intermolecular and inter-intramolecular, were explored by quantum-chemical calculations at the MP2 and B3LYP levels of theory and with cc-pVDZ basis set.
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