Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 1195-58-0, is researched, SMILESS is N#CC1=CC(C#N)=CN=C1, Molecular C7H3N3Journal, Journal of Heterocyclic Chemistry called Correlation of 2-, 3-, 4- and disubstituted pyridine gas-phase proton affinities with ab initio calculated energies at the STO-3G basis set level, Author is Caronna, Tullio; Vittimberga, Bruno M., the main research direction is proton affinity pyridine derivative energy calculation; ab initio protonation pyridine energy.Recommanded Product: Pyridine-3,5-dicarbonitrile.
Total energies of 2-, 3-, 4- and disubstituted pyridines were calculated for the salt and the free base using ab initio MO calculations at the STO-3G basis set level. In each set, the difference in energy, ΔEH, between the salt and the free base was calculated and plotted against exptl. derived gas-phase proton affinities. The correlation was very good for each of the substituent categories listed. All of the energies and proton affinities were then plotted together on the same graph. The result was an excellent correlation with r = 0.97. The linear equation for gas phase proton affinity, PAB = 28.51 + 435.45ΔEH kcal/mol, was derived from this plot and was used to calculate proton affinities for all 31 compounds used in this study as well as for a series of dicyanopyridines for which values of proton affinity are not available at this time.
There is still a lot of research devoted to this compound(SMILES：N#CC1=CC(C#N)=CN=C1)Recommanded Product: Pyridine-3,5-dicarbonitrile, and with the development of science, more effects of this compound(1195-58-0) can be discovered.
Reference:
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