TY - JOUR
T1 - NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes
T2 - Density functional calculations
AU - Zhang, Xianxi
AU - Kobayashi, Nagao
AU - Jiang, Jianzhuang
N1 - Funding Information:
The authors thank the National Natural Science Foundation of China (Grant No. 20325105, 20431010), Ministry of Science and Technology of China (Grant No. 2001CB6105-04), Ministry of Education of China, and Shandong University, for financial support. We are also grateful to the Shandong Province High Performance Computing Centre for a grant of computer time.
PY - 2006/5/15
Y1 - 2006/5/15
N2 - 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.
AB - 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.
KW - DFT method
KW - NMR spectra
KW - Naphthalocyanine
KW - Phthalocyanine
KW - Porphine
KW - Porphyrazine
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U2 - 10.1016/j.saa.2005.07.057
DO - 10.1016/j.saa.2005.07.057
M3 - Article
C2 - 16442842
AN - SCOPUS:33747332604
VL - 64
SP - 526
EP - 531
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
IS - 2
ER -