The Studies of Structure of 2N‐(3‐phenyl‐allyl‐)(5‐phenyl‐[1, 3, 4] Thiadiazol‐2‐yl) Amine in Solution. (25th October 2016)

• Record Type: Journal Article
• Authors: Strzemecka, Leokadia; Fijałkowski, Łukasz; Nowaczyk, Alicja
• Is Part Of: Journal of heterocyclic chemistry. Volume 54:Number 2(2017:Mar.)
• Page Start: 1129
• Page End: 1151
• Publication Date: 2016-10-25
• Subjects: Heterocyclic compounds -- Periodicals; 547.59
• DOI: 10.1002/jhet.2683
• Languages: English
• ISSNs: 0022-152X

Abstract

Abstract : 2N‐(3‐phenyl‐allyl‐)(5‐phenyl‐[1, 3, 4] thiadiazol‐2‐yl) amine was studied by means of the 1 H, 13 C, 15 N NMR spectroscopy and DFT calculations. On the basis of the one‐dimensional 1 H, 13 C, 15 N‐NMR and two‐dimensional 1 H‐ 13 C HMQC, 1 H‐ 13 C HMBC, 1 H‐ 15 N HMQC, 1 H 1 H NOESY, 1 H 1 H COSY correlation spectra the amine‐type and the imine‐type tautomers have been determined in the solution. Variety of structural forms including: biradical, ionic–biradical, and ionic structures of the amine‐typea and of the imine‐typeb, c tautomers exist in the solution. According to the DFT computations the differences in the total energy betweena andb, a andc, andb andc tautomers are equal to 1.5 kJ/mol, 1.2 kJ/mol, and 0.3 kJ/mol, respectively. Abstract :