Tokay, Nesrin; Ogretir, Cemil published the artcile< Quantum chemical studies on tautomerism of 2-, 3- or 4-hydroxyquinoline derivatives along with their thio and azo analogs>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is quantum chem MO tautomerism hydroxyquinoline derivative thio azo analogs.
The geometries, relative stabilities and proton affinities for the different tautomers of 2-, 3- and 4-hydroxyquinoline derivatives and their thio and azo analogs along with their fixed forms (i.e. model mols. in which the proton migration is eliminated) were calculated with full geometry optimization using AM1, PM3 and MNDO methods. The predominance of oxo forms over hydroxy forms were confirmed with all three methods both in gas and liquid phases, as cited in the literature, with the exception of 3-hydroxyquinoline for which the AM1 and MNDO methods both in gas and liquid phases suggest the predominance of the hydroxy form. For the thio analogs the predominance of thione forms over mercapto forms and for the amino analogs the predominance of the amino forms over imino forms were confirmed both in gas and liquid phases with all three methods as indicated in the literature.
Journal of Molecular Structure: THEOCHEM published new progress about AM1 (molecular orbital method). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics