Density Functional Theory Investigation on the Molecular Structure and Vibrational Spectra of Triclosan
August 01, 2022
Selecting the correct basis set is essential for enhancing accuracy of DFT simulations. Here, the effects of five basis sets on the theoretical frequencies and calculated infrared intensities are compared to predict the molecular structural and vibrational properties of the triclosan. The demonstrated methods can help provide a benchmark for studying the pollution mechanisms and ecological effects of antibacterial products like triclosan.