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

Alver O., 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
  • 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, NMR, GIAO, DFT, FLUORINATED POLYIMIDES, FT-IR, C-13, DYNAMICS, COMPLEX, H-1, RELAXATION, INADEQUATE, SPECTRA
  • Anadolu Üniversitesi Adresli: Evet

Özet

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.