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A Theoretical Study An Influence Of Oxygen Group Elements To Rotational Barrier Of 2-(2'-Pyridyl)-1,3,4-Oxa(Thia, Selena And Tellura) Diazoles, Alisher Eshimbetov, Khamza Toshov, Inderpreet Kaur, Alisher Khaitboev

Bulletin of National University of Uzbekistan: Mathematics and Natural Sciences

Surveying of the references shows that selenium and tellurium containing compounds will be one of the most promising heterocycles in the future. Therefore, the influence of oxygen group elements -- O, S, Se and Te to rotational barrier heights of 2-(2'-pyridyl)-1,3,4-oxa (thia, selena and tellura) diazoles were investigated by DFT/def2-TZVP method and also by DFT/6-311G(d) method only for O, S and Se series. And also, their thermodynamic parameters (ΔH,ΔG) were calculated in gas phase. Furthermore, some model compounds with conjugated C=C-C=C, N=C-C=C and N=C-C=N fragments with neighbouring chalcogen atoms were considered. It was found that, a rising of barrier heights …