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

• Type: Article in International Scientific Journal
• Date: 2016

Authors

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

Journal

Title: Structural Chemistry

Vol. 27

Pages: 1743-1751

ISSN: 1040-0400

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 5 Citations

Scopus - 6 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9