Physico-chemical nanomaterials science 

Electronic and Nonlinear Optical Properties of Some Halothiophenes and Halofurans

M. N. Guney1, M. Bahat2
1 Physics Department, Faculty of Sciences, Gazi University, Ankara, Turkey. E-mail: merveng87@gmail.com

2 Physics Department, Faculty of Sciences, Gazi University, Ankara, Turkey. 

Thiophene and furan are five membered heterocyclic molecules. They have been studied extensively in the literature because of their polymers and derivatives have many applications in electronic and optical devices, sensors, and batteries. Some physical properties of fluoro and chloro halogenated thiophenes and furans have been studied earlier [1].  
In this study, we present and analyse the results of theoretical calculations of electronic and nonlinear optical properties for all possible F and Cl substituted thiophene and furan molecules. The calculated properties are electronic energy, HOMO-LUMO (H-L) energies, dipole moment, static polarizability, anisotropy of polarizability, and first hyperpolarizability. Theoretical calculations were performed at B3LYP/aug-cc-pVDZ level. We discussed the effects of the type, number and position of F and Cl substituents on the electronic and nonlinear optical properties of thiophene and furan rings 

1.	Novak I. M., Ab initio thermochemistry of some halofurans and halothiophenes// J. Org. Chem. -2001.-P. 9041-9042.