Safety of 3-Methyl-1H-pyrrole. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Steric and Electronic Effects in Methyl-Substituted 2,2′-Bipyrroles and Poly(2,2′-Bipyrrole)s: Part II. Theoretical Investigation on Monomers. Author is Gatti, Carlo; Frigerio, Giovanni; Benincori, Tiziana; Brenna, Elisabetta; Sannicolo, Franco; Zotti, Gianni; Zecchin, Sandro; Schiavon, Gilberto.
The effects of N- and Cβ-Me substitution in pyrrole and 2,2′-bipyrrole were investigated through ab initio calculations and Atoms in Mols. anal. of the resulting wave functions. Replacement of a hydrogen atom with a Me group in pyrroles lowers the ionization potential, with substitution at C3 being more efficient than N-substitution because of the larger release of π population to the ring in the former case. Full geometry optimization at RHF/6-31G** level and as a function of the torsion angle τ between two adjacent rings demonstrates that the increasing loss of planarity in the 2,2′-bipyrrole, N,N’-dimethyl-2,2′-bipyrrole, and 3,3′-dimethyl-2,2′-bipyrrole series, adversely affects the pos. contributions expected from Me substitution. An intramol. interaction energy model shows that the greater anti-planarization energy of N,N’-dimethyl-2,2′-bipyrrole, as compared to 3,3′-dimethyl-2,2′-bipyrrole, is due to the larger decrease in the stabilizing electrostatic term and to the larger increase in the destabilizing nonbonding contribution which occurs at τ = 0° in the former. Calculations on the corresponding monocations and anal. of new conductivity measures on substituted poly(2,2′-bipyrrole)s suggest that the ease in achieving local chain planarity in doped polypyrroles should be more closely correlated to the anti-planarization energies of the charged monomers rather than to anti-planarization energies of the neutral monomers.
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Reference:
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