Structure and Fluxional Behavior of Phenylmercury Derivatives of N,N'-Diarylform(benz)amidines View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2018-09

AUTHORS

G. A. Dushenko, I. E. Mikhailov, O. I. Mikhailova, R. M. Minyaev, V. I. Minkin

ABSTRACT

Activation barriers for fast 1,3-N,N' migrations of phenylmercury groups in the corresponding derivatives of N,N'-di(p-tolyl)form(benz)amidines have been calculated by density functional theory B3LYP/Gen, 6-311++G(d,p)/SDD to be ΔEZPE≠= 4.5 and 3.0 kcal/mol. The results correspond to the data of dynamic NMR, which have shown the upper limit of activation barriers of these rearrangements (ΔG≠) to be below 8 kcal/mol. The calculations have shown that the most stable is the E-syn form of N-phenylmercury-N,N'-di(p-tolyl)form(benz)amidines stabilized by supplementary intramolecular coordination of mercury atom with imine nitrogen atom of the amidine triad. More... »

PAGES

189-194

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0012500818090069

DOI

http://dx.doi.org/10.1134/s0012500818090069

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1107364507


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