Electronic and Molecular Structure of Carbazole Using Spectrophotometric and In Silico Methods

Carbazole has extensive potential application in supramolecular chemistry and pharmaceutical chemistry due to its rigid structure and large π conjugated system. The electronic structure and molecular orbital data of Carbazole were studied using spectroscopic methods and computational analyses were used to explain some of the properties and to predict others. In this study, calculated structural parameters with the Density Functional Theory at the B3LYP level of theory using 3-21G basis set gave a better approximation to the experimentally determined parameters than the 6-31Gd basis set. The Dunning correlation consistent basis set, cc-pVDZ, gave a better fit than the LanL2DZ basis set of the calculated UV spectrum to the experimentally determined UV spectrum. The reduction of the band gap when Carbazole is dissolved in a mixed solvent system of Ethanol: Water (1:1) by 6% points to one possible way of manipulating the photoelectrical properties of the molecule.