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
Articles > Article ยท 2009
Authors: Oezguer Alver, Cemal PARLAK, Mustafa Senyel
BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, Journal Indexed in SCI Expanded, International, 2009, vol 23, pp 85-96
Summary
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.