Phosphorescent Ir(Ⅲ)complexes bearing the cyclometalated PPh2 unitsTDTD-DFT investigation of charge

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户:dfqq209
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
This work is to theoretically design four novel Ir(Ⅲ) complexes possessing the unique PPh2 unit substituted by the pyrazolate moiety.
其他文献
During this lecture,I will illustrate how Time-Dependent Density Functional Theory(TD-DFT) can be sucessfully used to simulate the properties of electronically
会议
Singlet fission is a photophysical process in which a singlet excited molecule shares some of its energy with a nearby ground state molecule to produce two trip
会议
The adiabatic connection in density functional theory provides a series of model Hamiltonians.Could such Hamiltonians be used for providing physically reasonabl
会议
Quantum dynamics is ubiquitous in chemistry;it underlies photochemistry,electron transfer processes,nonradiative transitions,spectroscopy and much more.Yet quan
会议
The inclusion of the effects of clcctron correlation and relativity may complicate accurate quantum chemical study of molecules and materials,on the other hand
会议
Applications in optical and magnetic dewices have renewed the interest for the rationalization of spectroscopic and magnetic properties of lanthanide complexes
会议
Excited state processes are of capital importance in many natural and artificial supramolecular systems.However the detailed understanding of the mechanisms bey
会议
We propose a reformulation of the traditional(T) triples correction to the coupled cluster singles and doubles(CCSD) energy in terms of local Hartree-Fock(HF) o
会议
The theory of atoms in molecules(AIM) as formulated by Prof.R.F.W.Bader and coworkers is a successful method for computing quantum mechanical atomic properties.
会议
Excitons are a common concept in band-structure theory that rationalizes excited states as corrclatcd electron-hole pairs,or in other words as quasi-particles.
会议