کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1235432 | 968847 | 2007 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: DFT and ab initio calculations of the vibrational frequencies and visible spectra of triazenes derived from cyclic amines DFT and ab initio calculations of the vibrational frequencies and visible spectra of triazenes derived from cyclic amines](/preview/png/1235432.png)
We present a detailed analysis of the structural, infrared spectra and visible spectra of the 4-substituted aminoazo-benzenesulfonyl azides. The preparation of 4-sulfonyl azide benzenediazonium chloride with cyclic amines of various ring sizes (pyrrolidine, piperidine, 4-methylpiperidine, N-methylpiperazine, morpholine and hexamethyleneimine) have been investigated theoretically by performing HF and DFT levels of theory using the standard 6-31G* basis set. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from solid phase FT-IR spectra are assigned modes based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with the calculations.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 67, Issue 2, June 2007, Pages 437–443