Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory

• 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: 663-670

ISSN: 1040-0400

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 7 Citations

Scopus - 0 Citations

Other information

Authenticus ID: P-00G-AZ2

DOI: 10.1007/s11224-015-0606-8

Abstract (EN): In this paper, we investigate the nature of the carbonyl and the intraring C-C, C-N, C-O, N-N, O-O and N-O bonds of cyclopropanone and the following cyclopropanone derivatives: aziridine-2-one (1); oxirane-2-one (2); 1,2-diaziridine-3-one (3); 1,2-dioxirane-3-one (4); 1,2-oxaziridine-3-one (5); cyclopropane-1,2-dione (6); aziridine-2,3-dione (7); and oxirane-2,3-dione (8). The intramolecular distribution of the electronic charge density and the L(r) = -A1/4a double dagger(2) rho(r) function have been investigated within the framework of the quantum theory of atoms in molecule theory. This methodology allowed us to characterize the bonds of cyclopropanone and the cyclopropanone derivatives studied here.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8