QTAIM electron density study of natural chalcones

• Type: Article in International Scientific Journal
• Date: 2007

Authors

Maria J G Gonzalez Moa (Author) Other; Marcos Mandado (Author) Other; Natalia N D S Cordeiro (Author) FCUP; Ricardo A Mosquera (Author) Other

Journal

Title: Chemical Physics Letters

Vol. 446

Pages: 1-7

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 13 Citations

Scopus - 12 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-004-7EM

DOI: 10.1016/j.cplett.2007.08.021

Abstract (EN): QTAIM atomic and bond properties, ionization potential, and O-H bond dissociation energies calculated at the B3LYP/6-311++G(2d,2p) level indicate the natural chalcones bear a significant radical scavenging activity. However, their ionization potentials indicate they decrease the electron-transfer rate between antioxidant and oxygen that yields the pro-oxidative cations less than other natural antioxidants. Rings A and B display slight and similar positive charges, whereas ring B is involved in exocycle delocalization at a larger extension.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7