Structural characterization of a new dioxamic acid derivative by experimental (FT-IR, NMR, and X-ray) analyses and theoretical (HF and DFT) investigations

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorSouza, Gilmar Pereira de-
Autor(es): dc.creatorKonzen, Cibele-
Autor(es): dc.creatorSimões, Tatiana Renata Gomes-
Autor(es): dc.creatorRodrigues, Bernardo Lages-
Autor(es): dc.creatorAlcântara, Antônio Flávio de Carvalho-
Autor(es): dc.creatorStumpf, Humberto Osório-
Data de aceite: dc.date.accessioned2019-11-06T13:25:57Z-
Data de disponibilização: dc.date.available2019-11-06T13:25:57Z-
Data de envio: dc.date.issued2012-12-14-
Data de envio: dc.date.issued2012-12-14-
Data de envio: dc.date.issued2012-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/123456789/2031-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/555243-
Descrição: dc.descriptionVery few investigations concerning the crystal structure and chemical properties of dioxamic acids have been related in the literature. This work describes the chemical properties of ortho-phenylenebis(oxamic acid) (2) and its new derivative, hydrogeno ortho-phenylenebis(oxamato) benzimidazolium (3) using experimental (FT-IR, NMR, and X-ray single crystal diffraction) and theoretical (HF/3-21G_ and B3LYP/ 6-31G_ calculations) methodologies. Compound 2 displays intramolecular hydrogen bonding between the hydrogen of an amide group and the oxygen atom of another amide group present in the structure. Compound 3 was prepared by a newly developed synthetic route involving decomposition of the dioxamic acid in solution without the presence of metallic ions. Thermodynamic calculations indicate a process via two successive hydrolyzes of the amide groups of 2, followed by condensation with formic acid and finally dehydration. The structure of 3 was solved by X-ray single-crystal diffraction and it consists of meso-helical chains stabilized by intra and intermolecular hydrogen bonds and p–p stacking interactions.-
Idioma: dc.languageen-
Direitos: dc.rightsO Periódico Journal of Molecular Structure concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 3313101198477-
Palavras-chave: dc.subjectMolecule-based magnet-
Palavras-chave: dc.subjectDioxamic acids-
Palavras-chave: dc.subjectSupramolecular chemistry-
Palavras-chave: dc.subjectX-ray crystal structure-
Palavras-chave: dc.subjectNMR analysis-
Palavras-chave: dc.subjectHF and DFT calculations-
Título: dc.titleStructural characterization of a new dioxamic acid derivative by experimental (FT-IR, NMR, and X-ray) analyses and theoretical (HF and DFT) investigations-
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