A Computational Study of Structural, Electronic, and Nonlinear Optical Properties of Phenylpyrroles

In this study, three structural isomers of phenylpyrrole:1-, 2-, and 3-phenylpyrrole were investigated by using the B3LYP/6-31++G(d,p) level to get the information about their geometry, electronic and nonlinear optical properties. The change in the torsional angle between the pyrrole and phenyl rings was used to investigate the conformational analysis. In addition, we have calculated the electronic properties such as electric dipole moment, frontier orbital energies and energy gap (E_g). Also, we have determined linear, and nonlinear optical (NLO) properties in terms of polarizability and first hyperpolarizability.