The Interaction Study of Colorimetric Sensor Array and Volatile Organic Compounds Using Density Functional Theory

Density functional theory method with B3LYP/LANL2DZ basis set was performed to investigate the influence of different cations on the binding process of volatile organic compounds (VOCs) to metalloporphyrins. The optimized ground state of VOCs-metalloporphyrins is carried out to calculate binding energies, relative spin state energies, electron density, and mulliken charge. The cation has a large effect in the above calculation results. However, all the results can be cross validated by the others. The calculated binding energies can be used as the indicators to design colorimetric sensor array (CSA). While mulliken charge is another way to select the proper sensors to detect VOCs without specifically calculating the binding energies. The results of this theoretical investigation were used to design the proper sensors for CSA.