Theoretical and experimental investigation of the 1H NMR spectrum of putrescine

A. R. Allouche , D. Graveron-Demilly (1) , F. Fauvelle , M. Aubert-Frécon

1 CREATIS - Centre de Recherche et d'Application en Traitement de l'Image et du Signal

Chemical shifts [delta] and spin-spin coupling constants J have been calculated for the putrescine molecule, a polyamine present in prostate tissue, through a DFT/B3LYP/6-311++G(d,p)/PCM/(GIAO) approach, which has been shown to be accurate in previous work. From [delta] and J values, calculated for the first time for the isolated and the solvated putrescine, the 1H NMR spectra have been simulated. Comparisons between the calculated and the experimental NMR spectra at 400 MHz show a good agreement and allow to propose reliable values for the NMR spin Hamiltonian parameters of putrescine to be used as good starting values for further quantitation methods of metabolites in prostate tissue

Domaines: Imagerie médicale; Traitement des images [eess.IV]; Traitement du signal et de l'image [eess.SP]; Traitement du signal et de l'image [eess.SP]; Acoustique [physics.class-ph]; Acoustique [physics.class-ph]; Physique Médicale [physics.med-ph]; Ingénierie biomédicale; Médecine nucléaire; Imagerie

A. R. Allouche, D. Graveron-Demilly, F. Fauvelle, M. Aubert-Frécon. Theoretical and experimental investigation of the 1H NMR spectrum of putrescine. Chemical Physics Letters, 2008, 466 (4-6), pp.219--222. ⟨hal-00443106⟩