Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide The structures of 5,10,15,20-(tetra- p -tolyl)porphyrin [H 2 TTP] 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 H 2 TTP 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 changes were used as tools to elucidate the H 2 TTP structure in support of hydrogen atoms assigned trans .
Source: ACS Omega
Authors: Asa Toombs, Michelle De La Cruz, Luke Van Hoosen, Zoe Y. Marr, Morgan Redington, Eva Zurek, Joyce Pham
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,935
OpenAlex ID: W4415920475