Abstract
The structure of a free nickel (II) octamethylporphyrin (NiOMP) molecule was determined for the first time through a combined gas-phase electron diffraction (GED) and mass spectrometry (MS) experiment, as well as through quantum chemical (QC) calculations. Density functional theory (DFT) calculations do not provide an unambiguous answer about the planarity or non-planar distortion of the NiOMP skeleton. The GED refinement in such cases is non-trivial. Several approaches to the inverse problem solution were used. The obtained results allow us to argue that the ruffling effect is manifested in the NiOMP molecule. The minimal critical distance between the central atom of the metal and nitrogen atoms of the coordination cavity that provokes ruffling distortion in metal porphyrins is about 1.96 Å.
Highlights
Published: 28 December 2021Porphyrin metal complexes are the active core of many biochemical systems, e.g., hemoglobin, chlorophyll and vitamin B12 [1,2]
Ruffling distortion can manifest itself in porphyrin molecules when the central atom reduces the coordination cavity
The nitrogen atoms is rh1 (Ni-N) distance is short enough and, the manifestation of ruffling distortion is possible in porphyrin complexes with Ni(II)
Summary
Porphyrin metal complexes are the active core of many biochemical systems, e.g., hemoglobin, chlorophyll and vitamin B12 [1,2]. Theoretical calculations of electronic transitions and the HOMO-LUMO energy gap are currently being performed in order to discover substances that are potentially performed effective in in solar batteries [10,11].substances Due to their at high temperatures, porbeing order to discover thatstability are potentially effective in solar phyrin metal complexes can be used as dyes under extreme conditions [2]. The of influence a central metal serve as sensible chemical materials characteristics in the new generation resistiveofgas sensors beatom they on the gas-sensitive properties of porphyrin-based studied examcause possess improved metrological characteristics materials [12]. The was influence of abycentral ining atom the etioporphyrin (EP) complexes of cobalt, nickel, copper,materials zinc, palladium and platmetal on the gas-sensitive properties of porphyrin-based was studied by inum [12,13,14,15]. Physico-chemical properties has been noted in ref. [22]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
