Molecular structure, harmonic and anharmonic frequency calculations of 2,4-dichloropyrimidine and 4,6-dichloropyrimidine by HF and density functional methods

Quantum chemical calculations of energies, geometrical structural parameters, harmonic and anharmonic frequencies of 2,4-DCP and 4,6-DCP were carried out by HF and density functional theory methods with 6-311++G(d,p) as basis set. The assignment of each normal mode has been made using the observed and calculated frequencies, their IR and Raman intensities. A detailed interpretation of the FT-IR and FT-Raman spectra of 2,4-DCP and 4,6-DCP was reported on the basis of the calculated potential energy distribution (PED). A comparison of theoretically calculated vibrational frequencies at B3LYP/6-311++G(d,p) with FT-IR and FT-Raman experimental data shows good agreement between them. Natural atomic charges of 2,4-DCP and 4,6-DCP were calculated and compared with pyrimidine molecule.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideResearch highlights► Geometrical structural parameters of 2,4-DCP and 4,6-DCP were carried out. ► Harmonic and anharmonic frequencies were carried out by HF and DFT methods. ► FT-IR and FT-Raman spectra were recorded and PED calculations were reported. ► Experimental data shows good agreement with theoretical data. ► Pyrimidine derivatives have more biological activities such as anticancer.