Abstract
Density function theory (DFT) B3LYP/6-31g(d)-finite field (FF) method was employed to investigate the second-order nonlinear optical (NLO) properties of Nickel(II) polyenyl Schiff base complexes and its polyenyl ligands. It is found that the complexes display higher second-order NLO responses than their ligands. An enhancement of second-order NLO properties of complexes because the Ni 2+ ion increased the electron densities distribution of coordinated atoms and adjacent carbon atoms in frontier molecular orbitals, and reduced the gaps between occupied and unoccupied orbitals. Thus the metal complexes display better second-order NLO responses.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
