Effect of substituents on polarizability and hyperpolarizability values of benzimidazole metal complexes
Journal Article
·
· AIP Conference Proceedings
In this report, the polarizability and first and second order hyperpolarizability values of bis benzimidazole Zn(II)-2R and bis benzimidazole Cd(II)-2R complexes, with different electron donating moieties R (R= Cl, Br, I, Acetate) were calculated using time dependent Hartree-Fock (TDHF) formalism embedded in MOPAC2012 package. Further the role of substituents on polarizability and hyperpolarizability values is investigated for the first time by analyzing the frontier molecular orbitals of the complexes with respect to the electronegativity of the substituents. It is found that the increase in electronegativity of the substituents correspondingly increases the energy gap of the molecules, which in turn reduces the polarizability values of both Zn and Cd benzimidazole complexes. Similarly, increase in electronegativity reduces the electric quadrupole moments of both the metal complexes, which in turn reduces the hyperpolarizability values.
- OSTI ID:
- 22608738
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1731; ISSN 0094-243X; ISSN APCPCS
- Country of Publication:
- United States
- Language:
- English
Similar Records
Calculations of polarizabilities and hyperpolarizabilities for the Be{sup +} ion
Hyperpolarizable compounds and devices fabricated therefrom
Hyperpolarizable compounds and devices fabricated therefrom
Journal Article
·
Thu Oct 15 00:00:00 EDT 2009
· Physical Review. A
·
OSTI ID:21316397
Hyperpolarizable compounds and devices fabricated therefrom
Patent
·
Tue Jul 21 00:00:00 EDT 1998
·
OSTI ID:871723
Hyperpolarizable compounds and devices fabricated therefrom
Patent
·
Tue Jul 21 00:00:00 EDT 1998
·
OSTI ID:672490