ELECTRONIC STATES OF BIS(PHTHALOCYANINATO)LUTETIUM RADICAL AND ITS RELATED-COMPOUNDS - THE APPLICATION OF LOCALIZED ORBITAL BASIS SET TO OPEN-SHELL PHTHALOCYANINE DIMERS

被引：71

作者：

ISHIKAWA, N ^{[1
]}

OHNO, O ^{[1
]}

KAIZU, Y ^{[1
]}

机构：

[1] TOKYO INST TECHNOL,DEPT CHEM,MEGURO KU,TOKYO 152,JAPAN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 05期

关键词：

D O I：

10.1021/j100107a006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ground state and the lowest excited states of lutetium phthalocyanine dimer radical, [Lu(Pc)2] (Pc: phthalocyanine), and those of related compounds, [Lu(Nc)2] and [Lu(Nc)(Pc)] (Nc: 2,3-naphthalocyanine), are studied by configuration interaction calculations on localized orbital basis set. The orbitals, which are localized on either of two ligands, are obtained by a unitary transformation of semiempirical SCMOs of the dimer. The lowest three bands (7 x 10(3), 10 x 10(3), and 15 x 10(3) cm-1 for [Lu(Pc)2]; 6 x 10(3), 8 x 10(3), and 13 x 10(3) cm-1 for [Lu(Nc)2]) are assigned to the excited states 1B1 (\G*>), 2E1(\D->) and 3E1(\S->), respectively. The ground state of the C4nu heterodimer, [Lu(Nc)(Pc)], has a population of a hole more in the Nc ring than in the Pc ring. The population shifts toward Pc in the 2A2 excited state.

引用

页码：1004 / 1010

页数：7

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