A theoretical investigation of the photo-induced intramolecular charge transfer excitation of cuprous (I) bis-phenanthroline by density functional theory

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

This work reported an investigation on the excited state and electronic transfer excitation of cuprous (I) bis-phenanthrouline complex by density functional theory. The intramolecular charge transfer from central metal to ligand (MLCT) during the excitation was observed. The transfer direction and degree were discussed on the basis of analyzing the Mulliken charge. The structural distortion caused by the charge transfer in the excited state was confirmed. The excited state was found having the characters similar with Cu(II) complex both in electronic and geometrical properties. The large structural distortion found between ground state and excited state could lead to a decrease in the lifetime of excited state as well as a non-radiative decay. The excitation energies and oscillator strengths of cuprous (I) bis-phenanthrouline were derived using time-dependent density functional method. The values of excitation energies are good agreement with the results of the experimental measuring.

Original languageEnglish
Pages (from-to)187-192
Number of pages6
JournalJournal of Organometallic Chemistry
Volume690
Issue number1
DOIs
Publication statusPublished - Jan 3 2005

Fingerprint

Phenanthrolines
Excited states
Density functional theory
Charge transfer
Metals
charge transfer
density functional theory
Ligands
Excitation energy
excitation
Ground state
Direction compound
electronics
oscillator strengths
life (durability)
ligands
ground state
energy

All Science Journal Classification (ASJC) codes

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

Cite this

A theoretical investigation of the photo-induced intramolecular charge transfer excitation of cuprous (I) bis-phenanthroline by density functional theory. / Wang, Xiaojing; Lv, Chen; Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira.

In: Journal of Organometallic Chemistry, Vol. 690, No. 1, 03.01.2005, p. 187-192.

Research output: Contribution to journalArticle

Wang, Xiaojing ; Lv, Chen ; Koyama, Michihisa ; Kubo, Momoji ; Miyamoto, Akira. / A theoretical investigation of the photo-induced intramolecular charge transfer excitation of cuprous (I) bis-phenanthroline by density functional theory. In: Journal of Organometallic Chemistry. 2005 ; Vol. 690, No. 1. pp. 187-192.
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