Paradejordi, Federico et al. published their research in Cahiers de Physique in 1963 | CAS: 23707-37-1

On the Pariser and Parr semiempirical method for computing molecular wave functions. The basic strength of N-heteroatomic compounds and their monoamines was written by Paradejordi, Federico. And the article was included in Cahiers de Physique in 1963.Recommanded Product: 23707-37-1 This article mentions the following:

The significance of the Pariser and Parr (PP) approximation is discussed; it is 1st intended to reproduce the results of the nonempirical S.C.F. method, while reducing considerably the calculations by suitable hypotheses; it is then intended to obtain a better agreement with exptl. data, and the at. bielectronic Coulomb integrals are estimated from the spectroscopic data of the free atoms; the PP approximations are justified for highly sym. hydrocarbons, and for conjugated hydrocarbons. Such approximations can be used, with a self-consistent mol. field, even for heteroat. mols., and without iteration in the calculations The semiempirical method is then applied for interpreting the basic strength of N-heteroat. mols. (pyridine, isoquinoleine, quinoleine, acridine) and their monoamines. Two terms of their energy of protonation, ΔE, (for B + H⁺ â‡?BH⁺) are computed; ΔE_π, for the delocalized bonds, is estimated by the PP semiempirical method; ΔE_solv., for solvatation, is computed by the modified Born formula. ΔE_π and ΔE_solv. are the major parts of ΔE, and ΔE_solv. is about 27% of ΔE_π; since ΔE_solv. depends mainly on the mol. size, only within a given family of mols. can the variations of pK_a = A ⁺ ΔE/2.3RT be predicted by considering the variations of ΔE_π alone. Still better agreement between theory and experiments should be obtained if the terms ΔEσ, for localized bonds, and ΔE_ster., for steric energy, could be computed. 116 references. In the experiment, the researchers used many compounds, for example, Isoquinolin-7-amine (cas: 23707-37-1Recommanded Product: 23707-37-1).

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Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem