Electronic characteristics and reactivity of 5-(((5-adamantane- 1-yl)-4-phenyl-4H-1,2,4-triazole-3-yl)thio)methyl-4-phenyl-4H-1,2,4- triazole-3-thiol molecule

Abstract

UV absorption’s spectra of 5-(((5-adamantane-1-yl)-4-phenyl-4H-1,2,4-triazole-3-yl)thio)methyl)-4-phenyl-4H- 1,2,4-triazole-3-thiol are studied in solvents of different polarity (water, 95 % ethanol, 0.1 M solution of acid chloride, 0.1 M solution of sulphate acid, 0.1 M solution of sodium hydroxide, n-hexane). It is established that the values of half-width and the integral intensity of the absorption bands, the oscillator strength and the matrix element transition of electrons are important constants of organic compounds for their identification and establishing a relationship between the absorption’s spectra and structure of the studied molecule. Absorption’s bands observed electronic spectra are quite intensive. The magnitude of the integrated intensities indicate a high probability of transition of electrons, and the values of the oscillator’s strength indicate that the electron transitions are allowed. Quantitative values of the matrix electronic transition indicate that the main chromaphore groups of the studied compounds are highly reactive. The results of the calculation of atomic charges of the molecules allow to study the possibility of electrophilic substitution reactions. Electronacceptor impact of triazole fragment on an aromatic ring is characterized by the activation of the metapositions in the SE reactions. Installed deficiency of electrons on the carbon atom -S-CH2- allows to make a conclusion about the carring out the reaction of nucleophilic substitution. However, in the presence of two triazole cycles are defined spherical complications for the transition of the nucleophile. High negative charge unsubstituted nitrogen atoms of the triazole ring gives the opportunity to foresee carring out the reactions of АЕ.