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RISHydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione
Year: 2015
Abstract:
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 efficiency in calculation of vibrational spectra of carbonyl compounds
Year: 2011
Abstract:
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 ...