Hetero-Diels–Alder reaction of aromatic aldehydes catalyzed by titanium tetrachloride: computational and experimental results

Computational calculations of the hetero-Diels–Alder (HDA) reactions of benzaldehyde with 2,3-dimethyl-1,3-butadiene (DMB) catalyzed by BF3, EtAlCl2 or TiCl4 at the density functional theory (DFT) (B3LYP/6-31G(d,p)) level reveal that the reactions involve activation energy barriers of 14.59, 14.34,...

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Veröffentlicht in:	Tetrahedron 2014-01, Vol.70 (3), p.735-741
Hauptverfasser:	Sogani, Nidhi, Sinha, Pragya, Bansal, Raj K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Aldehydes Benzaldehyde Computation Density functional calculations Density functional theory Derivatives Hetero-Diels–Alder reaction Homogeneous catalysis Isoprene Mathematical analysis Stepwise mechanism Tetrachlorides
Online-Zugang:	Volltext
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