NMR SPECTROSCOPIC STUDY AND DFT CALCULATIONS OF GIAO NMR SHIELDINGS AND (1)J(CH) SPIN-SPIN COUPLING CONSTANTS OF 1,9-DIAMINONONANE

作者：Alver Oezguer^*; Parlak Cemal; Senyel Mustafa

来源：Bulletin of the Chemical Society of Ethiopia, 2009, 23(3): 437-444.

DOI：10.4314/bcse.v23i3.47668

• 1,9-Diaminononane
• NMR
• GIAO
• DFT

H-1, proton coupled and decoupled C-13, DEPT, HETCOR NMR spectra, the magnitude of one bond (1)J(CH) coupling constants and C-13 NMR spin-lattice relaxation time (T-1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. H-1, C-13 NMR chemical shifts and (1)J(CH) coupling constants of danon have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.

• 出版日期2009-12