title: NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes: density functional calculations.
abstract: Nuclear magnetic shielding tensors of porphine have been calculated at density functional B3LYP and PBE level using the gauge independent atomic orbital (GIAO) method. The geometries used were optimized using the 6-31G(d) basis set and the NMR calculations were performed using 6-31G(d) and 6-311G(d,p) basis sets, respectively. The calculated NMR shielding tensors and chemical shifts of porphine are compared with previous calculations as well as experimental data and satisfying results are obtained. Further NMR calculations are extended to metal-free and metallo-porphyrazine, -phthalocyanine, and -naphthalocyanine for the first time and the results are compared with experimental data available. The chemical shifts of the atoms in these compounds are assigned according to the experimental data available.
authors.affiliation: Department of Chemistry, Shandong University, Jinan 250100, PR China. xxzhang@lctu.edu.cn
authors.forename: Xianxi
authors.initials: X
authors.lastname: Zhang
authors.forename: Nagao
authors.initials: N
authors.lastname: Kobayashi
authors.forename: Jianzhuang
authors.initials: J
authors.lastname: Jiang
mesh_terms: D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008274:Magnesium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008665:Metalloporphyrins / Q000737:chemistry*; D008956:Models, Chemical; D009570:Nitriles / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011166:Porphyrins / Q000737:chemistry*
chemical_list: D007211:Indoles; D054833:Isoindoles; D008665:Metalloporphyrins; D009570:Nitriles; D009942:Organometallic Compounds; D011166:Porphyrins; C107018:porphine; D008274:Magnesium; C013647:phthalocyanine