<b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and ¹J_CH spin-spin coupling constants of 1,9-diaminononane</b>

• Main Authors: Özgür Alver, Cemal Parlak, Mustafa Şenyel
• Format: Article
• Language: English
• Published: Chemical Society of Ethiopia 2009-12-01
• Series: Bulletin of the Chemical Society of Ethiopia
• Subjects: 1; 9-Diaminononane; NMR; GIAO; DFT
• Online Access: http://www.ajol.info/index.php/bcse/article/view/47668
• ISSN: 1011-3924; 1726-801X

¹H, proton coupled and decoupled ¹³C, DEPT, HETCOR NMR spectra, the magnitude of one bond ¹J_CH coupling constants and ¹³C NMR spin-lattice relaxation time (T₁) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. ¹H, ¹³C NMR chemical shifts and ¹J_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.