Electronic Properties of N-Heteroaromatics. XLVII. Absorption Spetra and Electronic Structure of Some Quinoline 1-Oxides of Biological Interest

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Near-ultraviolet and visible absorption spectra of quinoline 1-oxides in aqueous and nonaqueous solutions were measured, with emphasis on 10 kinds of compounds known to be carcinogenic or non-carcinogenic, and the absorption bands were classified according to Platt's nomenclature system. Absorption spectra of 4-nitroquinoline 1-oxide and its derivatives in nonaqueous solution were separately assigned to the ^1L_b and ^1L_a bands, in addition to ^1B_b band. Molecular orbitals of quinoline 1-oxides were calculated by the simple LCAO-MO method. From the energy difference between molecular orbitals, each of the absorption bands was assigned to the electronic transition between specified molecular orbitals. The following relationship between band assignment and electronic transition was found for 4-nitroquinoline 1-oxide and its 2-methyl, 6-chloro, 6-carboxy, and 6-nitro derivatives : ^1L_b band, ψ_m→ψ_<m+1> ; ^1L_a band, ψ_<m-1>→ψ_<m+1> ; ^1B_b band, ψ_m→ψ_<m+2> ; ^1B_a band (for 6-nitro derivative), ψ_<m-1>→ψ_<m+2>.
公益社団法人日本薬学会の論文
1972-12-25