Synthesis, structure and quantum chemical calculations on p-trifluoromethylphenyl thioacid amide

The title compound of p-trifluoromethylphenyl thioacid amide has been synthesized in one step and characterized by elemental analysis, UV and X-ray single crystal diffraction. Ab initio calculations indicate that both HF/6-311G** and B3LYP/6-311G** methods can reproduce the title compound well. Electronic absorption spectra calculated by the time-dependent density functional theory (TD-DFT) show that the two absorption bands are mainly derived from the contribution of bands π → π*. Thermodynamic properties of the title compound have been predicted based on the optimized structure. The calculation of the second order optical nonlinearity also has been carried out, and the molecular hyperpolarizability is 2.31770 × 10−30 esu.

The title compound has been synthesized and characterized by EA, UV and X-ray single crystal diffraction. Theoretical calculations of the structure and electronic spectra have been performed and compared with experimental values, and they are supported each other. Correlation equations between the thermodynamic properties and temperatures are obtained. The calculation of the second order optical nonlinearity gives the molecular hyperpolarizability is 2.31770 × 10−30 esu.Figure optionsDownload as PowerPoint slide