1H NMR, 13C NMR, and computational DFT studies of the structure of 2-acylcyclohexane-1, 3-diones and their alkali metal salts In solution

P Szczecinski, A Gryff-Keller…

Index: Szczecinski, Przemyslaw; Gryff-Keller, Adam; Molchanov, Sergey Journal of Organic Chemistry, 2006 , vol. 71, # 12 p. 4636 - 4641

Full Text: HTML

Citation Number: 30

Abstract

1H and 13C NMR spectra of 2-acyl-substituted cyclohexane-1, 3-diones (acyl= formyl, 1; 2- nitrobenzoyl, 2; 2-nitro-4-trifluoromethylbenzoyl, 3) and lithium sodium and potassium salts of 1 have been measured. The compound 3, known as NTBC, is a life-saving medicine applied in tyrosinemia type I. The optimum molecular structures of the investigated objects in solutions have been found using the DFT method with B3LYP functional and 6-31G** and/ ...