Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

2007 ◽  
Vol 124 (2) ◽  
pp. 333-342 ◽  
Author(s):  
Bo-Cheng Wang ◽  
Hsien-Ren Liao ◽  
Jian-Chuang Chang ◽  
Likey Chen ◽  
Jyi-Tyan Yeh
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Hole Transport ◽  
Molecular Orbital Study ◽  
Orbital Study

The electronic structure of the tetrasulphur tetranitride dication, S4N42+: an abinitio molecular orbital study

1982 ◽  
Vol 60 (17) ◽  
pp. 2281-2285 ◽  
Author(s):  
Milan Trsic ◽  
William G. Laidlaw ◽  
Richard T. Oakley
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Bond Order ◽  
Electron System ◽  
Molecular Orbital Calculations ◽  
Hartree Fock ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Uv Visible

Abinitio Hartree–Fock–Slater molecular orbital calculations on the planar tetrasulphur tetranitride dication S4N42+ reveal that it can be described as a fully delocalised 10 π-electron system. Overlap populations for the NS bonds suggest a bond order substantially stronger than in neutral S4N4. The strong uv/visible absorptions observed for S4N42+ at 346 and 262 nm are assigned to nπS → π* and nπN → π* excitations. The Hartree–Fock–Slater π-molecular orbital manifold is discussed in relation to simple HMO concepts.

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