Spectroscopic investigations and quantum chemical calculations of certain select aromatic compounds

Abstract

The study of molecular parameters and properties based on the structure through quantum chemical calculations using Density Functional Theory (DFT) has gained a lot of attention in the last two decades and still it continues due to its accuracy in solving more complex chemical problems and reaction mechanisms without running the actual experiments. Spectroscopic instruments are used to characterize the title molecules experimentally and software programs and packages are used to perform computational work, which extend the possibility to make a comparative study in the present research. newline