FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid

DFT based computational study on the mol

DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide

✍ Mehmet Karabacak; Mehmet Cinar; Mustafa Kurt 📂 Article 📅 2010 🏛 Elsevier Science 🌐 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