Molecular structure and vibrational spectra of o-chlorotoluene, m-chlorotoluene, and p-chlorotoluene by ab initio HF and DFT calculations

作者：Wang, Jidong; Ren, Mingmin; Wang, Shui; Qu, Yixin^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2011, 78(3): 1126-1132.

DOI：10.1016/j.saa.2010.12.064

• Chlorotoluenes
• DFT
• Ab initio
• FTIR
• Raman

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of o-chlorotoluene (OCT), m-chlorotoluene (MCT) and p-chlorotoluene (PCT) are presented. The vibrational frequencies of these compounds were obtained theoretically by ab initio HF and DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set for optimized geometries and were compared with Fourier transform infrared (FTIR) in the region of 400-4000 cm(-1) and with Raman spectra in the region of 100-4000 cm(-1). Complete vibrational assignment, analysis and correlation of the fundamental modes for these compounds have been carried out. The vibrational harmonic frequencies were scaled using scale factors, yielding a good agreement between the experimentally recorded and the theoretically calculated values.

• 出版日期2011-3
• 单位北京化工大学