Title : Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates.

Pub. Date : 2008 Aug

PMID : 18330601






1 Functional Relationships(s)
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1 Hetero-Diels-Alder (HDA) reaction of methyl glyoxylate with buta-1,3-diene has been investigated using multireference methods (complete active space SCF and multi-reference perturbation theory) and compared with several single-reference methods (including DFT) often used in calculations of catalysed [4+2] cycloadditions. 1,3-butadiene KIT ligand Homo sapiens