Synthesis, NMR characterization and  ab initio  6‐31G* study of 1‐aryl‐2,3‐dialkyl‐1,4,5,6‐tetrahydropyrimidinium salts | Zendy

Niemevz Fernando | Zendy; Link Natalia P. | Zendy; Perillo Isabel A. | Zendy; Orelli Liliana R. | Zendy

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Synthesis, NMR characterization and ab initio 6‐31G* study of 1‐aryl‐2,3‐dialkyl‐1,4,5,6‐tetrahydropyrimidinium salts

Author(s) -

Niemevz Fernando,

Link Natalia P.,

Perillo Isabel A.,

Orelli Liliana R.

Publication year - 2005

Publication title -

journal of heterocyclic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.321

H-Index - 59

eISSN - 1943-5193

pISSN - 0022-152X

DOI - 10.1002/jhet.5570420410

Subject(s) - chemistry , protonation , carbon 13 nmr , amidine , aryl , ab initio , computational chemistry , nmr spectra database , proton nmr , alkylation , spectral line , medicinal chemistry , organic chemistry , catalysis , ion , alkyl , physics , astronomy

We describe the synthesis of a series of 1‐aryl‐2,3‐dialkyl‐1,4,5,6‐tetrahydropyrimidinium salts 1 , by alkylation of the corresponding 1,4,5,6‐tetrahydropyrimidines 2 . We analyze the changes in the 1 H and 13 C NMR spectra of compounds 2 induced by protonation and quaternization. The results of an ab initio theoretical study on amidine 2a , and the cations resulting from its protonation ( 2aH + ) and quaternization ( la + ) are presented. A qualitative correlation was found between 13 C NMR and theoretical data in the case of protonation. The influence of the substitution patterns in the 1 H and 13 C NMR spectra of compounds 1 is also discussed.

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