DFT based computational study on the mol
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Mehmet Karabacak; Mehmet Cinar; Mustafa Kurt
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Article
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2010
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Elsevier Science
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English
⚖ 327 KB
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