title: Infrared spectra of metal-free, N',N-dideuterio, and magnesium porphyrins: density functional calculations.
abstract: Infrared frequencies and intensities for the metal-free porphyrin (H2Por), N',N-dideuterio porphyrin (D2Por), and magnesium porphyrin complex (MgPor) have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH and NM vibrational bands in the IR spectra have been made on the basis of comparison between the calculated data and the experimental results. The previous empirical controversial assignments for the bands at 1224, 1110 and 771 cm(-1) for metal-free porphyrin are also clearly interpreted.
authors.affiliation: Department of Chemistry, Shandong University, 27 ShanDa South Road, Jinan 250100, PR China.
authors.forename: Xianxi
authors.initials: X
authors.lastname: Zhang
authors.forename: Yuexing
authors.initials: Y
authors.lastname: Zhang
authors.forename: Jianzhuang
authors.initials: J
authors.lastname: Jiang
mesh_terms: D008274:Magnesium / Q000737:chemistry*; D015394:Molecular Structure; D011166:Porphyrins / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D011166:Porphyrins; D008274:Magnesium