title: Synthesis and antioxidant activities of novel 5-chlorocurcumin, complemented by semiempirical calculations.
abstract: The novel curcumin derivative (1E,4Z,6E)-5-chloro-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (5-chlorocurcumin) was prepared from natural curcumin. The newly synthesised compound was characterised by spectral studies (IR, 1H NMR, and 13C NMR). The free radical scavenging activity of 5-chlorocurcumin has been determined by measuring interaction with the stable free radical DPPH, and 5-chlorocurcumin has shown encouraging antioxidant activities. Theory calculations of the synthesised 5-chlorocurcumin were performed using molecular structures with optimised geometries. Molecular orbital calculations provided a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.
authors.affiliation: Department of Chemical & Process Engineering, Universiti of Kebangsaan Malaysia (UKM), 43000 Bangi, Selangor, Malaysia ; Applied Chemistry Division, Applied Science Department, University of Technology (UOT), Baghdad 10001, Iraq.
authors.forename: Ahmed A
authors.initials: AA
authors.lastname: Al-Amiery
authors.forename: Abdul Amir H
authors.initials: AA
authors.lastname: Kadhum
authors.forename: Hasan R
authors.initials: HR
authors.lastname: Obayes
authors.forename: Abu Bakar
authors.initials: AB
authors.lastname: Mohamad