Structures and spectroscopic properties of bis(phthalocyaninato) yttrium and lanthanum complexes: Theoretical study based on density functional theory calculations

Yuexing Zhang, Xue Cai, Yang Zhou, Xianxi Zhang, Hui Xu, Zhongqiang Liu, Xiyou Li, Jianzhuang Jiang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

Density functional theory (DFT) calculations were carried out to describe the molecular structures, molecular orbitals, atomic charges, UV-vis absorption spectra, IR, and Raman spectra of bis(phthalocyaninato) rare earth(III) complexes M(Pc)2 (M = Y, La) as well as their reduced products [M(Pc)2]- (M = Y, La). Good consistency was found between the calculated results and experimental data. Reduction of the neutral M(Pc)2 to [M(Pc)2]- induces the reorganization of their orbitals and charge distribution and decreases the inter-ring interaction. With the increase of ionic size from Y to La, the inter-ring distance of both the neutral and reduced double-decker complexes M(Pc) 2 and [M(Pc)2]- (M = Y, La) increases, the inter-ring interaction and splitting of the Q bands decrease, and corresponding bands in the IR and Raman spectra show a red shift. The orbital energy level and orbital nature of the frontier orbitals are also described and explained in terms of atomic character. The present work, representing the first systemic DFT study on the bis(phthalocyaninato) yttrium and lanthanum complexes sheds further light on clearly understanding structure and spectroscopic properties of bis(phthalocyaninato) rare earth complexes.

Original languageEnglish (US)
Pages (from-to)392-400
Number of pages9
JournalJournal of Physical Chemistry A
Volume111
Issue number2
DOIs
StatePublished - Jan 18 2007
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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