Investigation of charge transfer and structural distortions during photo-inducted excitation of cuprous bis-2,9-dimethyl-1,10-phenanthroline complex by density functional theory

Xiaojing Wang, Chen Lv, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

This work reported the investigation of the structural distortions and charge-transfer processes that occurred in the complex of cuprous(I) bis-2,9-dimethyl-1,10-phenanthroline (Cu(dmp)2+) upon oxidation to copper(II), Cu(dmp)22+, through a excited state of Cu(dmp)2+ by density functional theory. The intramolecular electronic transfer from central metal-to-ligand (MLCT) upon the irradiation of light energy is confirmed. Due to this MLCT excitation, the structure of the excited state of Cu(dmp)2+ is distorted and reorganized to adapt with the change of charge in central metal. As a result, the excited state of Cu(dmp)2+ is formed, which has the similar electronic and structural properties with Cu(dmp)22+. The bulky substituents in 2- and 9-positions of the phenanthroline ligands can restrain the structural distort and decrease nonradiative decay rate. Thus, the electronic and steric effects of the ligands in the cuprous photo-sensitive complexes have important consequences in the behavior of their excited state.

Original languageEnglish
Pages (from-to)551-556
Number of pages6
JournalJournal of Organometallic Chemistry
Volume691
Issue number4
DOIs
Publication statusPublished - 2006 Feb 1

Keywords

  • Cuprous(I) bis-2,9-dimethyl-1,10-phenanthroline
  • Density functional theory
  • Excited state
  • MLCT excitation
  • Structural distortion

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Investigation of charge transfer and structural distortions during photo-inducted excitation of cuprous bis-2,9-dimethyl-1,10-phenanthroline complex by density functional theory'. Together they form a unique fingerprint.

Cite this