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, cilt.23, sa.3, ss.437-444, 2009 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 23 Sayı: 3
  • Basım Tarihi: 2009
  • Doi Numarası: 10.4314/bcse.v23i3.47668
  • Dergi Adı: Bulletin of the Chemical Society of Ethiopia
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.437-444
  • Anahtar Kelimeler: 1,9-Diaminononane, DFT, GIAO, NMR
  • Anadolu Üniversitesi Adresli: Evet

Özet

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.