NMR SPECTROSCOPIC STUDY AND DFT CALCULATIONS OF VIBRATIONAL ANALYSES, GIAO NMR SHIELDINGS AND (1)J(CH), (1)J(CC) SPIN-SPIN COUPLING CONSTANTS OF 1,7-DIAMINOHEPTANE

Alver O., PARLAK C., ŞENYEL M.

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, vol.23, no.1, pp.85-96, 2009 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 23 Issue: 1
  • Publication Date: 2009
  • Journal Name: BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.85-96
  • Keywords: 1,7-Diaminoheptane, Vibrational assignments, NMR, GIAO, DFT, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATION, FORCE-FIELDS, MOLECULAR-STRUCTURE, NATURAL-ABUNDANCE, FT-IR, SPECTRA, POLYAMINES, ELECTROPHORESIS, CHROMATOGRAPHY
  • Anadolu University Affiliated: Yes

Abstract

Vibrational frequencies and approximate mode descriptions of 1,7-diaminoheptane (dahp) have been determined via Becke-3-Lee-Yang-Parr (B3LYP) density functional method with 6-31G(d) basis set. H-1, proton coupled and uncoupled C-13, N-15, DEPT, COSY, HETCOR, INADEQUATE NMR spectra and the magnitude of one bond (1)J(CH), (1)J(CC) coupling constants of dahp (C7H18N2) have been reported for the first time. H-1, C-13, N-15 NMR chemical shifts and (1)J(CH), (1)J(CC) coupling constants of dahp 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 vibrational frequencies and NMR properties.