Theoretical investigation of the molecular, electronic structures and vibrational spectra of a series of first transition metal phthalocyanines by Z. Liu et al.

A recent papar by Lui et al. [Z. Liu, X. Zhang, Y. Zhang.J.Jiang, Spectrochim. Acta A 67 (2007) 1232] reported on the theoretical investigations of the fully optimized geometries and electronic structures of iron (II) phthalocyanine (FePc) with the singlet spin state carried out with the restricted density functional theory (DFT) method, where the B3LYP functional was adopted for the exchange-correlation term; however, the triplet spin state was experimentally reported, and we also obtained the triplet spin state by the unrestricted DFr calculations. (C) 2008 Elsevier B.V. All rights reserved.