Effect of Substituents on Polarizability and Hyperpolarizability Values of Benzimidazole Metal complexes

被引:4
作者
Praveen, P. A. [1 ]
Babu, R. Ramesh [1 ]
机构
[1] Bharathidasan Univ, Crystal Growth & Thin Films Lab, Dept Phys, Tiruchirappalli 620024, Tamil Nadu, India
来源
DAE SOLID STATE PHYSICS SYMPOSIUM 2015 | 2016年 / 1731卷
关键词
Polarizability; Semiempirical Calculations; Photon Interaction with molecules;
D O I
10.1063/1.4947977
中图分类号
O59 [应用物理学];
学科分类号
摘要
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.
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页数:3
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