DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide
✍ Scribed by Mehmet Karabacak; Mehmet Cinar; Mustafa Kurt
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 327 KB
- Volume
- 968
- Category
- Article
- ISSN
- 0022-2860
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✦ Synopsis
This paper presents a DFT quantum chemical investigation of the molecular conformation, NMR chemical shifts and vibrational transitions of N-(2-methylphenyl)methanesulfonamide and N-(3-methylphenyl)methanesulfonamide (C 8 H 11 NO 2 S) employing B3LYP exchange correlation. The vibrational wavenumbers were calculated and the complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The 1 H and 13 C NMR chemical shifts of the compounds were calculated in CDCl 3 and DMSO using the GIAO method. Finally, calculations were compared with experimental values.