Computational study of the carbonyl-ene
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Winyoo Sangthong; Michael Probst; Jumras Limtrakul
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Article
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2005
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Elsevier Science
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English
โ 424 KB
Density-functional theory (B3LYP/6-31G(d,p)) and the ONIOM (Our-own-N-layer Integrated molecular OrbitalCmolecular Mechanics) approach utilizing two-layer ONIOM schemes (B3LYP/6-31G(d,p):UFF) have been employed to investigate structures of Na-exchanged zeolite-encapsulated formaldehyde (HCHO@Na-zeol