A New Era for ab initio Molecular Crystal Lattice Energy Prediction

2014 ◽  
pp. n/a-n/a ◽  
Author(s):  
Gregory J. O. Beran
Keyword(s):  
Crystal Lattice ◽  
Ab Initio ◽  
Molecular Crystal ◽  
Lattice Energy ◽  
New Era ◽  
Energy Prediction ◽  
Crystal Lattice Energy

Vapor pressure and crystal lattice energy of volatile palladium(II) β-iminoketonates

2010 ◽  
Vol 103 (1) ◽  
pp. 381-385 ◽  
Author(s):  
G. I. Zharkova ◽  
S. V. Sysoev ◽  
P. A. Stabnikov ◽  
V. A. Logvinenko ◽  
I. K. Igumenov
Keyword(s):  
Vapor Pressure ◽  
Crystal Lattice ◽  
Lattice Energy ◽  
Crystal Lattice Energy

Volatility and crystal lattice energy of palladium(II) chelates

2005 ◽  
Vol 46 (2) ◽  
pp. 320-327 ◽  
Author(s):  
G. I. Zharkova ◽  
P. A. Stabnikov ◽  
S. A. Sysoev ◽  
I. K. Igumenov
Keyword(s):  
Crystal Lattice ◽  
Lattice Energy ◽  
Crystal Lattice Energy

Electrostatic Energy in Inorganic and Organic Salts Containing Octahedral SnCl62- Ion

1991 ◽  
Vol 44 (6) ◽  
pp. 779 ◽  
Author(s):  
P Dokurno ◽  
J Lubkowski ◽  
J Czerminski ◽  
J Blazejowski
Keyword(s):  
Crystal Lattice ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Lattice Energy ◽  
Electrostatic Energy ◽  
Organic Salts ◽  
Coulombic Interactions ◽  
Crystal Lattice Energy ◽  
Ewald Method ◽  
Ionic Nature

Hexachlorostannic acid is a precursor of derivatives of an ionic nature. The electrostatic part of the lattice energy in alkali metal salts and nitrogen organic base salts containing the SnCl62- ion was determined by adopting the Ewald method. This approach requires knowledge of the complete or at least partial crystal structures of the compounds. In the case of incomplete structures the MNDO geometry optimization procedure was successfully applied to find the unknown positions of atoms, and thus permitted a wider representation of compounds to be considered. The crystal lattice energy calculations were carried out by taking from four different literature sources data regarding charge distribution in SnCl62-. It was further assumed that the positive charge in cations was located either directly on certain atoms or distributed between all the atoms in these ions. These latter net atomic charges were evaluated by applying INDO and MNDO methods. The electrostatic energies derived compare well with published values of the crystal lattice energy; this implies that, in the case of the compounds examined, the main contribution to the cohesive forces is made by Coulombic interactions.

scholarly journals Contribution of Crystal Lattice Energy on the Dissolution Behavior of Eutectic Solid Dispersions

ACS Omega ◽  
2020 ◽  
Vol 5 (17) ◽  
pp. 9690-9701
Author(s):  
Kaushalendra Chaturvedi ◽  
Harsh S. Shah ◽  
Kajal Nahar ◽  
Rutesh Dave ◽  
Kenneth R. Morris
Keyword(s):  
Crystal Lattice ◽  
Solid Dispersions ◽  
Lattice Energy ◽  
Dissolution Behavior ◽  
Crystal Lattice Energy
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