Jankowiak, Aleksandra published the artcile4-Substituted 1-Acyloxypyridine-2(1 H)-thiones: Experimental and Computational Studies of the Substituent Effect on Electronic Absorption Spectra, SDS of cas: 6313-54-8, the publication is Journal of Organic Chemistry (2009), 74(19), 7441-7448, database is CAplus and MEDLINE.
A series of eight 4-substituted 1-(adamantane-1-carbonyloxy)-4-X-pyridine-2(1H)-thiones (1, X = H, OC7H15, Me, CF3, SC3H7, CN, COOMe, and Cl) was prepared and characterized by UV-vis spectroscopy in MeCN and cyclohexane. The observed lowest energy transition, designated as πCS → π*ring, exhibits a substantial substituent effect and λmax ranges from 333 (X = OC7H15) to 415 nm (X = CN). Exptl. λmax values for all esters except for 1b (X = OC7H15) correlate with the σp– parameter (ρ = 0.41 ± 0.03, r2 = 0.95). In contrast, the energy of the absorption band at about 295 nm, designated as πCS → π*CS, is practically substituent independent. Both absorption bands exhibit a modest neg. solvatochromic effect. The exptl. absorption energies correlate better with excitation energies calculated for N-acetyloxy analogs 2 with the ZINDO//DFT than with the TD-DFT//DFT method. Calculations for a series of 12 N-acetates 2 predict the most blue-shifted π → π* transition for the alkoxy substituent and most red-shifted for the NO2 group relative to the parent 2a (X = H).
Journal of Organic Chemistry published new progress about 6313-54-8. 6313-54-8 belongs to chlorides-buliding-blocks, auxiliary class Pyridine,Chloride,Carboxylic acid, name is 2-Chloroisonicotinic acid, and the molecular formula is C6H4ClNO2, SDS of cas: 6313-54-8.
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