NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH, spin-spin coupling constants of 1,9-diaminononane

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ALVER Ö., PARLAK C., ŞENYEL M.

Bulletin of the Chemical Society of Ethiopia, vol.23, no.3, pp.437-444, 2009 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 23 Issue: 3
  • Publication Date: 2009
  • Doi Number: 10.4314/bcse.v23i3.47668
  • Journal Name: Bulletin of the Chemical Society of Ethiopia
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.437-444
  • Keywords: 1,9-Diaminononane, DFT, GIAO, NMR
  • Anadolu University Affiliated: Yes

Abstract

1H, proton coupled and decoupled l3C, DEPT, HETCOR NMR spectra, the magnitude of one bond 1Jch coupling constants and l3C NMR spin-lattice relaxation time (T1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. 1H, l3C NMR chemical shifts and 1Jch 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. © 2009 Chemical Society of Ethiopia.