Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects

2006 ◽  
Vol 70 (16) ◽  
pp. 4057-4071 ◽  
Author(s):  
Barry R. Bickmore ◽  
Kevin M. Rosso ◽  
Christopher J. Tadanier ◽  
Eric J. Bylaska ◽  
Darrin Doud
Keyword(s):  
Molecular Geometry ◽  
Bond Valence ◽  
Pka Prediction ◽  
Solvation Effects

A theoretical study of tetrabutylammonium [bis(1,3-dithiole-2-thione-4,5-dithiolato)bismuthate], [NBu4][Bi(dmit)2]: infrared spectrum in the solid state and solvation effects on the molecular geometry

2004 ◽  
Vol 357 (4) ◽  
pp. 1047-1053 ◽  
Author(s):  
Ana Maria Rocco ◽  
Robson Pacheco Pereira ◽  
José A.P. Bonapace ◽  
Nadia M. Comerlato ◽  
James L. Wardell ◽  
...  
Keyword(s):  
Solid State ◽  
Infrared Spectrum ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Solvation Effects

A new simplifying approach to molecular geometry description: the vectorial bond-valence model

2006 ◽  
Vol 62 (6) ◽  
pp. 1038-1042 ◽  
Author(s):  
Miguel Angel Harvey ◽  
Sergio Baggio ◽  
Ricardo Baggio
Keyword(s):  
Metal Complexes ◽  
Electron Pair ◽  
Molecular Geometry ◽  
Atomic Level ◽  
Bond Valence ◽  
Valence Shell ◽  
Vector Quantity ◽  
Ligand Coordination ◽  
Coordination Spheres ◽  
Bond Valence Model

A method to describe, analyze and even predict the coordination geometries of metal complexes is proposed, based on previous well established concepts such as bond valence and valence-shell electron-pair repulsion (VSEPR). The idea behind the method is the generalization of the scalar bond-valence concept into a vector quantity, the bond-valence vector (BVV), with the innovation that the multidentate ligands are represented by their resultant BVVs. Complex n-ligand coordination spheres (frequently indescribable at the atomic level) reduce to much simpler ones when analyzed in BVV space, with the bonus of a better applicability of the VSEPR predictions. The geometrical implications of the BVV description are analyzed for the cases of n = 2 and 3 (n = number of ligands), and the validity of its predictions, checked for a large number of metal complexes.

Accurate bond-valence parameters for the Bi3+/Br− ion pair

2006 ◽  
Vol 62 (5) ◽  
pp. 949-951 ◽  
Author(s):  
Vasyl Sidey
Keyword(s):  
Crystal Structure ◽  
Molecular Geometry ◽  
Ion Pair ◽  
Bond Valence ◽  
Calculation Scheme

Using a new calculation scheme, reliable and physically meaningful values of the bond-valence parameters (r 0 = 2.567 Å and b = 0.421 Å) have been deduced for the Bi3+/Br− ion pair from the molecular geometry and from the crystal structure of BiBr3.

Bond-valence methods for pKa prediction: critical reanalysis and a new approach

2004 ◽  
Vol 68 (9) ◽  
pp. 2025-2042 ◽  
Author(s):  
Barry R. Bickmore ◽  
Christopher J. Tadanier ◽  
Kevin M. Rosso ◽  
Will D. Monn ◽  
Dennis L. Eggett
Keyword(s):  
Bond Valence ◽  
New Approach ◽  
Pka Prediction

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

10.1002/jcc.2 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1804-1819 ◽  
Author(s):  
Attila Kov�cs ◽  
Istv�n Kolossv�ry ◽  
G�bor I. Csonka ◽  
Istv�n Hargittai
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Molecular Geometry ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

Zur Kristallchemie der Elemente: Schmelztemperatur, Atomvolumen, formale Wertigkeit und Bindungsvalenzen

1995 ◽  
Vol 210 (11) ◽  
Author(s):  
M. Trömel ◽  
H. Alig ◽  
L. Fink ◽  
J. Lösel
Keyword(s):  
Bond Valence ◽  
Group Number ◽  
Bond Valence Analysis

AbstractBond valence analysis has been performed on crystalline elements which occur in different modifications. For this purpose, the covalence of elements of main groups I to IV is set equal to group number

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