Density functional theory study on the structure and vibrational spectra for cyanuric chloride.
The molecular structure and vibrational spectra of cyanuric chloride have been investigated by density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** method and basis set combinations. The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. Both the calculated structural parameters and vibrational frequencies are in good agreement with the available experimental data.
Krishnakumar
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Department of Physics, Peiyar University, Salem - 636 011, India. vkrishna_kumar@yahoo.com
Ramasamy
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R
D002244:Carbon / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014227:Triazines / Q000737:chemistry*; D014732:Vibration
D002712:Chlorides; D014227:Triazines; C019309:cyanuric chloride; D002244:Carbon; D009584:Nitrogen