DFT/TDDFT investigation on the electronic structures and photophysical properties of phosphorescent platinum(II) complexes with triarylboron/triarylnitrogen-functionalized N-heterocyclic carbene chelate ligands

Xiaohong Shang, Deming Han, Ning Wan, Defeng Zhou, Gang Zhang

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Abstract Two series of platinum(II) complexes with triarylboron/triarylnitrogen-functionalized N-heterocyclic carbene chelate ligands have been theoretically investigated by using the density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The influence of different substituents (triarylboron-functionalized or triarylnitrogen-functionalized) on the electronic structure and optical properties of Pt(II) complexes was also explored. The results reveal that the different substituents can influence the electron density distributions of frontier molecular orbitals and their energies, resulting in the change of transition character and emission color. The designed complex 1b and 1d are considered to be a potential candidate as deep blue-emitting material.

Original languageEnglish (US)
Article number33124
Pages (from-to)217-223
Number of pages7
JournalChemical Physics Letters
Volume635
DOIs
StatePublished - Jul 18 2015

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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