The molecular structure of 3-(ortho-methoxyphenylthio) pentane-2,4-dione (o-MPTPD) and 3-(paramethoxyphenylthio)pentane-2,4-dione (p-MPTPD) has been investigated by means of Density

Functional Theory (DFT) calculations. ...

Density Functional Theory (DFT) calculations have been extensively used as a powerful tool for predicting several molecular properties, such as geometry, vibrational frequencies, and their infrared and Raman intensities ...