scholarly journals Analysis of the bond-valence method for calculating 29 Si and 31 P magnetic shielding in covalent network solids

2016 ◽  
Vol 37 (18) ◽  
pp. 1704-1710 ◽  
Author(s):  
Sean T. Holmes ◽  
Fahri Alkan ◽  
Robbie J. Iuliucci ◽  
Karl T. Mueller ◽  
Cecil Dybowski
Keyword(s):  
Bond Valence ◽  
Magnetic Shielding ◽  
Bond Valence Method

scholarly journals Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

2015 ◽  
Vol 17 (38) ◽  
pp. 25014-25026 ◽  
Author(s):  
Fahri Alkan ◽  
C. Dybowski
Keyword(s):  
Chemical Shift ◽  
Quantum Chemistry ◽  
Principal Components ◽  
Bond Valence ◽  
Cluster Models ◽  
Magnetic Shielding ◽  
Heavy Nuclei ◽  
Chemical Shift Tensors ◽  
Accurate Computation ◽  
Bond Valence Model

Accurate computation of 207Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.

scholarly journals Revisiting the ionic diffusion mechanism in Li3PS4 via the joint usage of geometrical analysis and bond valence method

2019 ◽  
Vol 5 (4) ◽  
pp. 688-695 ◽  
Author(s):  
Li Pan ◽  
Liwen Zhang ◽  
Anjiang Ye ◽  
Shuting Chi ◽  
Zheyi Zou ◽  
...  
Keyword(s):  
Diffusion Mechanism ◽  
Bond Valence ◽  
Ionic Diffusion ◽  
Geometrical Analysis ◽  
Bond Valence Method

Screening possible solid electrolytes by calculating the conduction pathways using Bond Valence method

2014 ◽  
Vol 57 (8) ◽  
pp. 1526-1536 ◽  
Author(s):  
Jian Gao ◽  
Geng Chu ◽  
Meng He ◽  
Shu Zhang ◽  
RuiJuan Xiao ◽  
...  
Keyword(s):  
Solid Electrolytes ◽  
Bond Valence ◽  
Bond Valence Method

scholarly journals Synthesis, detailed geometric analysis and bond-valence method evaluation of the strength of π-arene bonding of two isotypic cationic prehnitene tin(II) complexes: [{1,2,3,4-(CH3)4C6H2}2Sn2Cl2][MCl4]2 (M = Al and Ga)

2019 ◽  
Vol 75 (7) ◽  
pp. 1051-1056
Author(s):  
Johannes Merkelbach ◽  
Walter Frank
Keyword(s):  
Geometric Analysis ◽  
Main Group ◽  
Bond Valence ◽  
Site Symmetry ◽  
Group Metal ◽  
Main Group Metal ◽  
Bonding Interaction ◽  
Arene Ligand ◽  
Ring Species ◽  
Bond Valence Method

From solutions of prehnitene and the ternary halides (SnCl)[MCl4] (M = Al, Ga) in chlorobenzene, the new cationic SnII–π-arene complexes catena-poly[[chloridoaluminate(III)]-tri-μ-chlorido-4′:1κ2 Cl,1:2κ4 Cl-[(η6-1,2,3,4-tetramethylbenzene)tin(II)]-di-μ-chlorido-2:3κ4 Cl-[(η6-1,2,3,4-tetramethylbenzene)tin(II)]-di-μ-chlorido-3:4κ4 Cl-[chloridoaluminate(III)]-μ-chlorido-4:1′κ2 Cl], [Al2Sn2Cl10(C10H14)2] n , (1) and catena-poly[[chloridogallate(III)]-tri-μ-chlorido-4′:1κ2 Cl,1:2κ4 Cl-[(η6-1,2,3,4-tetramethylbenzene)tin(II)]-di-μ-chlorido-2:3κ4 Cl-[(η6-1,2,3,4-tetramethylbenzene)tin(II)]-di-μ-chlorido-3:4κ4 Cl-[chloridogallate(III)]-μ-chlorido-4:1′κ2 Cl], [Ga2Sn2Cl10(C10H14)2] n , (2), were isolated. In these first main-group metal–prehnitene complexes, the distorted η6 arene π-bonding to the tin atoms of the Sn2Cl2 2+ moieties in the centre of [{1,2,3,4-(CH3)4C6H2}2Sn2Cl2][MCl4]2 repeating units (site symmetry \overline{1}) is characterized by: (i) a significant ring slippage of ca 0.4 Å indicated by the dispersion of Sn—C distances [1: 2.881 (2)–3.216 (2) Å; 2: 2.891 (3)–3.214 (3) Å]; (ii) the non-methyl-substituted arene C atoms positioned closest to the SnII central atom; (iii) a pronounced tilt of the plane of the arene ligand against the plane of the central (Sn2Cl2)2+ four-membered ring species [1: 15.59 (11)°, 2: 15.69 (9)°]; (iv) metal–arene bonding of medium strength as illustrated by application of the bond-valence method in an indirect manner, defining the π-arene bonding interaction of the SnII central atoms as s(SnII—arene) = 2 − Σs(SnII—Cl), that gives s(SnII—arene) = 0.37 and 0.38 valence units for the aluminate and the gallate, respectively, indicating that comparatively strong main-group metal–arene bonding is present and in line with the expectation that [AlCl4]− is the slightly weaker coordinating anion as compared to [GaCl4]−.

Bond-valence analyses of the crystal structures of FeMo/V cofactors in FeMo/V proteins

2020 ◽  
Vol 76 (5) ◽  
pp. 428-437 ◽  
Author(s):  
Wan-Ting Jin ◽  
Min Yang ◽  
Shuang-Shuang Zhu ◽  
Zhao-Hui Zhou
Keyword(s):  
Error Analysis ◽  
Crystal Structures ◽  
Protein Data Bank ◽  
Data Bank ◽  
Bond Valence ◽  
Crystallographic Data ◽  
Data Sets ◽  
Electron Configuration ◽  
The Individual ◽  
Bond Valence Method

The bond-valence method has been used for valence calculations of FeMo/V cofactors in FeMo/V proteins using 51 crystallographic data sets of FeMo/V proteins from the Protein Data Bank. The calculations show molybdenum(III) to be present in MoFe7S9C(Cys)(HHis)[R-(H)homocit] (where H4homocit is homocitric acid, HCys is cysteine and HHis is histidine) in FeMo cofactors, while vanadium(III) with a more reduced iron complement is obtained for FeV cofactors. Using an error analysis of the calculated valences, it was found that in FeMo cofactors Fe1, Fe6 and Fe7 can be unambiguously assigned as iron(III), while Fe2, Fe3, Fe4 and Fe5 show different degrees of mixed valences for the individual Fe atoms. For the FeV cofactors in PDB entry 5n6y, Fe4, Fe5 and Fe6 correspond to iron(II), iron(II) and iron(III), respectively, while Fe1, Fe2, Fe3 and Fe7 exhibit strongly mixed valences. Special situations such as CO-bound and selenium-substituted FeMo cofactors and O(N)H-bridged FeV cofactors are also discussed and suggest rearrangement of the electron configuration on the substitution of the bridging S atoms.

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