Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Doklady Akademii Nauk SSSR called Photoionization and electron structure of pyrrole and methylpyrroles, Author is Potapov, V. K.; Yuzhakova, O. A., which mentions a compound: 616-43-3, SMILESS is CC1=CNC=C1, Molecular C5H7N, Recommanded Product: 616-43-3.
The appearance potentials were tabulated along with the ionic form for pyrrole, its 1-Me, 1-Bu, 2-Me, 3-Me and 2,4-di-Me analogs, from mass spectrometric data and from photoionization plots. The peculiarity of all these compounds was the existence of sharp rises of ionization thresholds which determine the position of the electronic 0-0 transition corresponding to the 1st adiabatic ionization potential of the mol. The 1st ionization potential of pyrrole is 8.2 ev, which corresponds to electron removal from the upper mol. 1a2 π3 orbital which has a node at the N atom and maximum electron d. at C atoms adjacent to N. The 2nd ionization potential of 9.08 eV corresponds to electron removal from the 2b1 π2 orbital which has maximum electron d. at C atoms not connected to N and a min. at C atoms which are connected to N. The variations of these values with alteration of structure are briefly discussed.
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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate