Otlyotov, Arseniy A. published the artcileGas-phase structures of hemiporphyrazine and dicarbahemiporphyrazine: Key role of interactions inside coordination cavity, Quality Control of 91-15-6, the main research area is hemiporphyrazine dicarbahemiporphyrazine moleclular structure electron diffraction hydrogen bond.
The structures of free hemiporphyrazine and dicarbahemiporphyrazine mols. were determined by gas-phase electron diffraction and DFT calculations Distance corrections (re – ra) were calculated using two different approaches: commonly applied Sipachev’s algorithm and a recently developed technique based on mol. dynamics simulations. Both approaches examined against each other for the first time in the refinement of a relatively large (52 atoms) structure were found to result in almost the same final structural parameters. Gas-phase structures of hemiporphyrazine and dicarbahemiporphyrazine are saddle distorted, in contrast to the planar structure previously found for the solid-state hemiporphyrazine. Doubly charged anionic form of hemiporphyrazine was calculated to be significantly saddle distorted, while the anion of dicarbahemiporphyrazine was determined to possess a planar equilibrium structure. Structural features of the mols. and their doubly charged anionic forms are discussed in terms of AIM and NBO analyses.
Journal of Molecular Structure published new progress about Anions. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Quality Control of 91-15-6.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts