A. Gryff-Keller, P. Szczeciński
Apr 1, 2010
Citations
0
Influential Citations
6
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract 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 1 H and 13 C NMR investigations in CDCl 3 and DMF-d 7 . Apart from conventional interpretation of spectroscopic data measured 13 C NMR chemical shifts have been compared with magnetic shielding constants calculated by GIAO-DFT method, using correlation analysis.