MINDO/3-derived geometries and energies of alkylpyridines and the related N-methylpyridinium cations was written by Seeman, Jeffrey I.;Schug, John C.;Viers, Jimmy W.. And the article was included in Journal of Organic Chemistry in 1983.Category: pyridine-derivatives This article mentions the following:
The structures of 25 alkyl-substituted pyridines and their corresponding N-methylpyridinium cations were calculated by using GEOMO/RV, utilizing semiempirical all-valence electron (MINDO/3) self-consistent-field procedures. The effects of substituents on the ring systems were examined with particular attention focused on the changes in the aromatic ring bond angles. The energy of methylation for these 25 pyridines was calculated by subtracting the total energy of each pyridine-free base from the total energy of the corresponding N-methylpyridinium cation. An excellent correlation was obtained between this calculated energy of methylation and Brown’s exptl. heats of trifluoroboronations for the same pyridines; implications of this correlation are discussed. Nonadditive structural parameters and energetic effects are calculated and evaluated. In the experiment, the researchers used many compounds, for example, 2-Isopropylpyridine (cas: 644-98-4Category: pyridine-derivatives).
2-Isopropylpyridine (cas: 644-98-4) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. One of the examples of pyridines is the well-known alkaloid lithoprimidine, which is an A3 adenosine receptor antagonist and N,N-dimethylaminopyridine (DMAP) analog, commonly used in organic synthesis.Category: pyridine-derivatives