Change in a protein's electronic structure induced by an explicit solvent: Anab initio fragment molecular orbital study of ubiquitin

2007 ◽  
Vol 28 (10) ◽  
pp. 1750-1762 ◽  
Author(s):  
Yuto Komeiji ◽  
Toyokazu Ishida ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Fragment Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Explicit Solvent

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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