Molecular and electronic structure of a novel mixed-valence compound, .mu.-oxo-decachloroditungstate(III,V)

1969 ◽  
Vol 8 (6) ◽  
pp. 1278-1281 ◽  
Author(s):  
Edgar Koenig
Keyword(s):  
Electronic Structure ◽  
Mixed Valence ◽  
Mixed Valence Compound ◽  
Molecular And Electronic Structure

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

121Sb NMR and SCF-MS-Xα Studies of Quadrupole Interaction and The Electronic Structure of Mixed-Valence Compound, Cs2SbCl6

1996 ◽  
Vol 51 (5-6) ◽  
pp. 672-676 ◽  
Author(s):  
Takahiro Ueda ◽  
Nobuo Nakamura
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Ground State ◽  
Mixed Valence ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Nmr Spectrum ◽  
Quadrupole Coupling ◽  
Mixed Valence Compound ◽  
Complex Anions

Cs2SbCl6 is known as a typical mixed-valence compound. It crystallizes into a tetragonal space group I41/amd and contains two different complex anions, Sb(III)Cl3-6 and Sb(V)Cl-6 . The dark blue color of this compound has been considered to originate from a charge transfer between the above two anions. In order to study the electronic structure of these complex anions and the existence of charge transfer between them we measured the 121Sb NMR spectrum and carried out molecular orbital calculations on the electronic states of these anions. The 121Sb NMR spectrum consists of two peaks at 0 and 30 kHz which can be assigned to the central transition of 121Sb in Sb(V)Cl-6 and Sb(III)Cl3-6 , respectively. The line shape analyses of the spectra led to nuclear quadrupole coupling constants of nearly zero for Sb(V)Cl-6 and 4.9 ± 0.5 MHz for Sb(III)Cl3-6 at room temperature. The quadrupole coupling constant of 121Sb(III) decreases steadily on heating. The calculations of the electronic ground state energies of both anions were calculated by the MS-Xα molecular orbital method. The calculated charge-transfer band from the A1g state of Sb(III)Cl3-6 to the A1g state of Sb(V)Cl-6 appears at 610 nm and can account for the experimental electronic spectrum, the calculated quadrupole coupling constant in Sb(III)Cl3-6 however is far larger than the experimental one. The contribution of the charge-transferred state to the ground state is negligible and so the temperature dependence of the quadrupole coupling constant of 121Sb(III) is attributed to an anisotropic thermal expansion of the compound.

The electronic structure of the mixed valence compound Pb3O4

1997 ◽  
Vol 58 (4) ◽  
pp. 561-566 ◽  
Author(s):  
H.J. Terpstra ◽  
R.A. De Groot ◽  
C. Haas
Keyword(s):  
Electronic Structure ◽  
Mixed Valence ◽  
Mixed Valence Compound

Synthesis of uranium complexes incorporating extended azo-imine ligands: Molecular and electronic structure

2021 ◽  
pp. 100049
Author(s):  
Poulami Pattanayak ◽  
Sankar Prasad Parua ◽  
Debprasad Patra ◽  
Ashoke Prasun Chattopadhyay ◽  
Surajit Chattopadhyay
Keyword(s):  
Electronic Structure ◽  
Uranium Complexes ◽  
Imine Ligands ◽  
Molecular And Electronic Structure

scholarly journals Molecular and Electronic Structure of Dinuclear Uranium Bis-μ-Oxo Complexes with Diamond Core Structural Motifs

2014 ◽  
Vol 136 (34) ◽  
pp. 11980-11993 ◽  
Author(s):  
Anna-Corina Schmidt ◽  
Frank W. Heinemann ◽  
Wayne W. Lukens ◽  
Karsten Meyer
Keyword(s):  
Electronic Structure ◽  
Structural Motifs ◽  
Oxo Complexes ◽  
Molecular And Electronic Structure
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