6533b838fe1ef96bd12a5089
RESEARCH PRODUCT
Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies
Yuanyuan FangPing ChenXiaoqin JiangMachima ManowongYuliya Yu. EnakievaAlexander MartynovAslan Yu. TsivadzeChristine SternKarl KadishNikolay MakukhinNataliya GoulioukinaStéphane BrandèsIrina BeletskayaRoman ZubatyukAnna SinelshchikovaYulia EnakievaYulia G. GorbunovaAslan TsivadzeSergey NefedovAlla Bessmertnykh-lemeuneRoger GuilardOleg Shishkinsubject
010405 organic chemistryIntermolecular forceGeneral Chemistry010402 general chemistryCondensed Matter Physics01 natural sciencesPorphyrin0104 chemical sciencesCrystalMetalchemistry.chemical_compoundCrystallographychemistryPolymorphism (materials science)Intermolecular interactionvisual_artvisual_art.visual_art_medium[CHIM]Chemical SciencesGeneral Materials ScienceComputingMilieux_MISCELLANEOUSdescription
Four metal complexes of 5,15-bis(diethoxyphosphoryl)-10,20-diphenylporphyrin 1M (M = Cd(II), Ni(II), Pd(II), and Pt(II)) were synthesized and crystallographically characterized. The crystal organization patterns were analyzed using DFT (B97-D3/def2-SVP) calculations of the intermolecular interaction energies between complexes in the crystals. For the systematic analysis of crystal packing, the calculations were extended to previously reported compounds 1M (M = H2, Cu(II), and Zn(II)). Quantitative analysis of the interaction energies shows the essential role of weak intermolecular interactions, such as C-H⋯O, C-H⋯π and M⋯π, in the formation of basic structural motifs and their organization within the crystals. Interplay between the axial coordination and weak intermolecular interactions provides the basis for rationalizing the observed polymorphism and crystals' isomorphism in this series of porphyrin complexes.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-01-01 |