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Affiliation of Author(s):化学与生命科学学院

Teaching and Research Group:化学教研室

Journal:Chemical Physics Letters

Funded by:自选课题

Abstract:Two series of platinum(II) complexes with triarylboron/triarylnitrogen-functionalized N-heterocycliccarbene 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 ofPt(II) complexes was also explored. The results reveal that the different substituents can influence theelectron density distributions of frontier molecular orbitals and their energies, resulting in the change oftransition character and emission color. The designed complex 1b and 1d are considered to be a potentialcandidate as deep blue-emitting material.

First Author:shangxiaohong

Indexed by:Journal paper

Page Number:1

Translation or Not:no

Date of Publication:2015-07-09

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