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. , Senyel M.

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, cilt.23, ss.437-444, 2009 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 23 Konu: 3
  • Basım Tarihi: 2009
  • Dergi Adı: BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA
  • Sayfa Sayıları: ss.437-444

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.