Physico-chemical nanomaterials science 

Electronic and Nonlinear Optical Properties of Some Halopyrroles

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. 

Pyrrole is a five membered heterocyclic molecule with the formula C4H4NH. It has been studied extensively in the literature because of its role in synthesis of drugs, agrochemicals and perfumes [1]. Therefore, it is important to understand its physical properties and compare other five membered rings such as thiophene and furan which important in technology.
    The objective of the present research is to study and analyse the results of theoretical calculations of electronic and nonlinear optical properties for all possible fluoro and chloro substituted pyrrole molecules. The calculated properties are structural parameters, vibrational properties, electronic energy, molecular orbital 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 fluoro and chloro substituents on the electronic and nonlinear optical properties of pyrrole ring. 

1.	Bhardwaj V. et al. Pyrrole: a resourceful small molecule in key medicinal hetero-aromatics // RCS Adv. -2015.-P. 15233-15266.