Structures of cyclohexane-1,3-dione and 4-hydroxycyclohexane-1,3-dione in solutions - An NMR and GIAO-DFT computational study

摘要

Conclusions concerning the structures of cyclohexane-1,3-dione and 4-hydroxycyclohexane-1,3-dione in solutions have been presented. These results are based on DFT quantum-chemical calculations [DFT pbe1pbe/6-311++G(2d,p) PCM] and H-1 and C-13 NMR investigations in CDCl3 and DMF-d(7). Apart from conventional interpretation of spectroscopic data measured C-13 NMR chemical shifts have been compared with magnetic shielding constants calculated by GIAO-DFT method, using correlation analysis.