title: Molecular modeling of the intercalation of porphyrins into alpha-zirconium phosphate.
abstract: In this work, n-alkylamines (number of carbon atoms ranging from 3 to 10) were investigated in detail by molecular modeling as spacers for intercalating porphyrins into alpha-zirconium phosphate (alpha-ZrP). Pre-intercalated n-alkylamines can form either a flat monolayer or a canted bilayer in the gallery of alpha-ZrP. Based on the interlayer state and intercalative potential of the two modes in alpha-ZrP, it is suggested that the flat monolayer is a better spacer than the bilayer and that n-propylamine (PA) and n-butylamine (BA) in mobile monolayers are the best spacers among the n-alkylamines studied, as is also found experimentally. The intercalation behavior of TMPyP [5,10,15,20-tetrakis (1-methylpyridinium-4-yl) porphyrin] and several other porphyrins was investigated by calculating the intercalative potential. The calculated results showed that the porphyrins were densely packed in a canted monolayer model, and an increase of polarity of the substituent would facilitate the intercalation of the porphyrins.
authors.affiliation: College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China.
authors.forename: Haiyan
authors.initials: H
authors.lastname: Wang
authors.forename: Daxiong
authors.initials: D
authors.lastname: Han
authors.forename: Na
authors.initials: N
authors.lastname: Li
authors.forename: Kean
authors.initials: K
authors.lastname: Li
mesh_terms: D000478:Alkylation; D000588:Amines / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D011166:Porphyrins / Q000737:chemistry*; D014961:X-Ray Diffraction; D015040:Zirconium / Q000737:chemistry*
chemical_list: D000588:Amines; D011166:Porphyrins; C027006:zirconium phosphate; D015040:Zirconium