Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6

2019 ◽  
Vol 21 (13) ◽  
pp. 7090-7097 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Filip Pawłowski ◽  
Joseph Vincent Ortiz ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Electronic States ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Solvated Electron ◽  
Excited Electronic States

Ground and excited electronic states of V(NH3)0,±6 complexes, investigated with ab initio electronic structure theory, consist of a V(NH3)62+ core with up to three electrons distributed over its periphery.

Multiply charged aromatic cations : The heptalenium dication

1978 ◽  
Vol 31 (2) ◽  
pp. 261 ◽  
Author(s):  
DP Craig ◽  
L Radom ◽  
III HF Schaefer
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Multiply Charged ◽  
Molecular Electronic Structure

A logical route to multiply charged aromatic cations involves the successive fusion of monopositively charged seven-membered rings, beginning with the tropylium cation C7H7+. Ab initio molecular electronic structure theory has been applied to the second member of the series, the heptalenium dication C12H102+, which is predicted to be bound relative to selected possible fragmentation partners. By suitable synthetic procedures, it should be possible to prepare both the heptalenium dication and perhaps larger members of the series, such as the cyclohepta[b]heptalenium trication C17H133+.

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