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.
Related projects:	Biomolecular Center Structure and character of bonding, properties and analysis of synthetic and natural molecular ensembles