Towards clarifying the N-M vibrational nature of metallo-phthalocyanines. Infrared spectrum of phthalocyanine magnesium complex: density functional calculations

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Xianxi ZhangJianzhuang Jiang

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.

Citations

Mar 1, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Michinori SumimotoHitoshi Fujimoto
Nov 23, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Zhongqiang LiuJianzhuang Jiang
Mar 10, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Zhongqiang LiuJianzhuang Jiang
Nov 24, 2005·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Lian-Cai XuDong-Ming Chen
Jul 27, 2005·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Xianxi ZhangJianzhuang Jiang
May 8, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Michinori SumimotoHitoshi Fujimoto
Feb 13, 2021·Small·Marina CastelliAgustin Schiffrin
Mar 29, 2007·The Journal of Physical Chemistry. a·Cristhian BerríosMaria Soledad Ureta-Zañartu

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