Teaching Undergraduates X‑ray Crystallography with Porphyrins.

ABSTRACT: The structures of 5,10,15,20-(tetra-p-tolyl)-porphyrin [H₂TTP] and tetratolylphenylporphyrinato zinc-(II) [ZnTTP] were solved and discussed as a means to teach undergraduate students X-ray crystallography. Single-crystal X-ray diffraction (XRD) provides positive evidence for the metalation of Zn into the planar ZnTTP porphyrin molecule as opposed to other geometric configurations and is thus emphasized as a characterization tool in this laboratory experiment. In teaching the limitations of XRD to detect low atomic scattering factors, the structure of H₂TTP was solved by manually adding two hydrogen atoms in a trans configuration. First-principles total energy calculations, molecular dynamics simulations, and energy barrier computations of structural chan

SUBMITTER: Toombs A 

PROVIDER: S-EPMC12631672 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature