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.

scholarly journals Correction: Eu2+–Eu3+ valence transition in double, Eu-, and Na-doped PbSe from transport, magnetic, and electronic structure studies

2017 ◽  
Vol 19 (24) ◽  
pp. 16280-16280
Author(s):  
Bartlomiej Wiendlocha ◽  
SunPhil Kim ◽  
Yeseul Lee ◽  
Bin He ◽  
Gloria Lehr ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chem Phys ◽  
Valence Transition ◽  
Phys Chem Chem Phys

Correction for ‘Eu2+–Eu3+ valence transition in double, Eu-, and Na-doped PbSe from transport, magnetic, and electronic structure studies’ by Bartlomiej Wiendlocha et al., Phys. Chem. Chem. Phys., 2017, 19, 9606–9616.

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.

Comment on “Scaling properties of information-theoretic quantities in density functional reactivity theory” by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977–4988

2015 ◽  
Vol 17 (47) ◽  
pp. 32053-32056 ◽  
Author(s):  
Hugo J. Bohórquez
Keyword(s):  
Quantum Information ◽  
Electron Density ◽  
Linear Dependence ◽  
Density Functional ◽  
Theoretical Study ◽  
Chem Phys ◽  
Scaling Properties ◽  
Information Theoretic ◽  
Properties Of Information ◽  
Phys Chem Chem Phys

The linear dependence between the density per particle σ and the electron density ρ facilitates the theoretical study of the N-scaling rules for quantum information functionals and their atomic partitions.

Comment on “Decomposition mechanisms of trinitroalkyl compounds: a theoretical study from aliphatic to aromatic nitro compounds” by G. Fayet, P. Rotureau, B. Minisini, Phys. Chem. Chem. Phys., 2014, 16, 6614

2015 ◽  
Vol 17 (15) ◽  
pp. 10283-10284 ◽  
Author(s):  
Vitaly G. Kiselev
Keyword(s):  
Theoretical Study ◽  
Branching Ratios ◽  
Chem Phys ◽  
Nitro Compounds ◽  
Aromatic Nitro Compounds ◽  
Radical Decomposition ◽  
Entropy Of Activation ◽  
Enthalpy And Entropy ◽  
Aromatic Nitro ◽  
Phys Chem Chem Phys

The approach proposed in the original paper yields spurious contributions to both enthalpy and entropy of activation of barrierless reactions. This renders reaction branching ratios intrinsically biased towards radical decomposition of nitro species.

scholarly journals Correction: A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

2019 ◽  
Vol 21 (47) ◽  
pp. 26262-26262
Author(s):  
Run-Ning Zhao ◽  
Zi-Chen Lu ◽  
Rui Chen ◽  
Ju-Guang Han
Keyword(s):  
Surface Properties ◽  
Theoretical Study ◽  
Chem Phys ◽  
Functional Nanomaterials ◽  
Phys Chem Chem Phys

Correction for ‘A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials’ by Run-Ning Zhao et al., Phys. Chem. Chem. Phys., 2019, DOI: 10.1039/c9cp04900b.

scholarly journals Correction: Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si− and B12Si2: a rationalization using a cylinder model

2016 ◽  
Vol 18 (32) ◽  
pp. 22732-22732 ◽  
Author(s):  
Long Van Duong ◽  
Minh Tho Nguyen
Keyword(s):  
Electronic Structure ◽  
Chem Phys ◽  
Cylinder Model ◽  
Phys Chem Chem Phys

Correction for ‘Electronic structure of the boron fullerene B14 and its silicon derivatives B13Si+, B13Si− and B12Si2: a rationalization using a cylinder model’ by Long Van Duong et al., Phys. Chem. Chem. Phys., 2016, 18, 17619–17626.

scholarly journals Pressure-induced valence transition in the mixed-valence (Sm1/3Ca2/3)2.75C60 fulleride

2020 ◽  
Vol 4 (12) ◽  
pp. 3521-3528 ◽  
Author(s):  
Naoya Yoshikane ◽  
Keisuke Matsui ◽  
Takeshi Nakagawa ◽  
Anastasia G. V. Terzidou ◽  
Yasuhiro Takabayashi ◽  
...  
Keyword(s):  
Phase Transition ◽  
Mixed Valence ◽  
External Pressure ◽  
Valence Transition ◽  
Reversible Phase Transition ◽  
Drastic Increase ◽  
Reversible Phase

The mixed-valence (Sm1/3Ca2/3)2.75C60 fulleride undergoes an abrupt strongly hysteretic reversible phase transition accompanied by a drastic increase in the bulk Sm valence by ∼20% to +2.71 through the application of external pressure.

scholarly journals Correction: Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters

2015 ◽  
Vol 17 (6) ◽  
pp. 4771-4771 ◽  
Author(s):  
Yong Wu ◽  
Guo-Gang Shan ◽  
Hai-Bin Li ◽  
Shui-Xing Wu ◽  
Xin-Yao Ren ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters’ by Yong Wu et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c4cp04919e.

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