Title of article :
Multistep Reversible Redox Systems, LXVII 2,5-Disubstituted N,N-Dicyanobenzoquinonediimines (DCNQIs): Charge-Transfer Complexes and Radical-Anion Salts and Copper Salts with Ligand Alloys: Syntheses, Structures and Conductivities
Author/Authors :
Hunig، Siegfried نويسنده , , Kemmer، Martina نويسنده , , Meixner، Hubert نويسنده , , Sinzger، Klaus نويسنده , , Wenner، Hermann نويسنده , , Bauer، Thomas نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1999
Pages :
-898
From page :
899
To page :
0
Abstract :
The relative energies of [CpCoL] compounds (L = PH3, H2C=CH2) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by between 33.0 and 21.0 kcal mol-1 for both fixed and optimized geometries. The basis set size was found to be important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of the triplet spin state in facilitating the ligand dissociation process is discussed.
Keywords :
Conducting materials , Charge-transfer complexes , Alloyed ligands , crystal structures , Radical-anion salts
Journal title :
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Serial Year :
1999
Journal title :
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Record number :
83595
Link To Document :
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