title: Towards clarifying the N-M vibrational nature of metallo-phthalocyanines. Infrared spectrum of phthalocyanine magnesium complex: density functional calculations.
abstract: Infrared frequencies and intensities for the magnesium phthalocyanine complex MgPc have been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the metal-nitrogen (N-M) vibrational bands in the IR spectrum have been made on the basis of comparison of the calculated data of MgPc with the experimental result and also with that of H(2)Pc. The empirical controversial assignment of the characteristic band at 886-919 cm(-1) for metallo-phthalocyanines is also clearly interpreted. Nevertheless, the previous assignments of N-H stretchings, in-plane bending (IPB) and out-of-plane bending (OPB) modes made based on the comparative calculation of H(2)Pc and D(2)Pc are confirmed again by the present research result.
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: D002623:Chemistry Techniques, Analytical; D003627:Data Interpretation, Statistical; D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008274:Magnesium / Q000737:chemistry*; D013055:Spectrophotometry, Infrared
chemical_list: D007211:Indoles; D054833:Isoindoles; D008274:Magnesium; C013647:phthalocyanine