title: Structural study of the novel deuterated calix[4]pyrrole complex d12-meso-tetrakis(4-methoxyphenyl)-meso-tetramethylcalix[4]pyrrole-pyridine N-oxide-acetonitrile (1/1/1).
abstract: Calix[4]pyrroles act as powerful receptors for electron-rich neutral guests and anionic guests in organic solvents. For the electron-rich neutral guest pyridine N-oxide, calix[4]pyrrole, with a deep cavity, provides an appropriate environment. The ability of calix[4]pyrrole to host binding guest molecules is the result of hydrogen bonding, π-π, C-H...π and hydrophobic interactions of the cavity. The novel title complex, C52H40D12N4O4·C5H5NO·C2H3N, based on d12-meso-tetrakis(4-methoxyphenyl)-meso-tetramethylcalix[4]pyrrole, has been assembled using an excess of pyridine N-oxide and is the first deuterated complex of calix[4]pyrrole. A single-crystal X-ray study shows that the receptor adopts a cone conformation with the N-oxide fragment encapsulated deep within the cavity.1H NMR spectroscopy was used to probe the molecular binding formation in CD3CN. The results are consistent with the single-crystal X-ray study in identifying that the pyridine N-oxide molecule occupies the cavity of the calix[4]pyrrole molecule. UV-vis spectroscopy revealed that the calix[4]pyrrole receptor molecules are able to form 1:1 inclusion complexes in CH3CN.
authors.affiliation: College of Chemistry & Chemical Engineering, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China.
authors.forename: Ying Chun
authors.initials: YC
authors.lastname: He
authors.affiliation: College of Chemistry & Chemical Engineering, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China.
authors.forename: Ji Gang
authors.initials: JG
authors.lastname: Pan
authors.affiliation: Institute of Applied Chemistry, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China.
authors.forename: Dian Sheng
authors.initials: DS
authors.lastname: Liu
keywords: NMR spectroscopy; UV-Vis; calix[4]pyrrole; cavity; cone conformation; crystal structure; deuteration; encapsulation; molecular binding; pyridine N-oxide