A theoretical study of the strong interactions between carbon dioxide and OH+ and NH2 (+) products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively

• Tipo: Artigo em Revista Científica Internacional
• Data: 2016

Autores

Duarte, DJR (Autor) Outra; Miranda, MS (Autor) Outra; Joaquim C G E Esteves da Silva (Autor) FCUP; Liebman, JF (Autor) Outra

Revista

Título: Structural Chemistry

Vol. 27

Páginas: 1743-1751

ISSN: 1040-0400

Editora: Springer Nature

Indexação

ISI Web of Knowledge - 5 Citações

Scopus - 6 Citações

Outras Informações

ID Authenticus: P-00K-KSV

DOI: 10.1007/s11224-016-0794-x

Abstract (EN): In this work, we investigate the nature of the O-O and O-N interactions in protonated 1,2-dioxirane-3-one derivatives and protonated 1,2-oxaziridine-3-one derivatives, respectively. The quantum theory of atoms in molecules and the natural bond orbital (NBO) method in conjunction with the localized molecular orbital energy decomposition analysis (LMOEDA) have been used. LMOEDA and NBO analyses reveal that the O-O and O-N interactions exhibit characteristics of dative covalent bonds. In addition, the L(r) = -ac(2) rho(r) function reveals that the O-O and O-N interactions can be categorized as strong hole-lump interactions.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9