Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds

2013 ◽  
Vol 53 (1) ◽  
pp. 223-229 ◽  
Author(s):  
Maryam Salahinejad ◽  
Tu C. Le ◽  
David A. Winkler
Keyword(s):  
Crystal Lattice ◽  
Organic Compounds ◽  
Lattice Energy ◽  
Enthalpy Of Sublimation ◽  
Melting Points ◽  
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

Can we predict lattice energy from molecular structure?

2003 ◽  
Vol 59 (5) ◽  
pp. 676-685 ◽  
Author(s):  
Carole Ouvrard ◽  
John B. O. Mitchell
Keyword(s):  
Organic Compounds ◽  
Crystal Packing ◽  
Correlation Coefficients ◽  
Lattice Energy ◽  
Enthalpy Of Sublimation ◽  
Final Model ◽  
Wide Range ◽  
Independent Test ◽  
Aliphatic And Aromatic Hydrocarbons ◽  
Enthalpies Of Sublimation

By using simply the numbers of occurrences of different atom types as descriptors, a conceptually transparent and remarkably accurate model for the prediction of the enthalpies of sublimation of organic compounds has been generated. The atom types are defined on the basis of atomic number, hybridization state and bonded environment. Models of this kind were applied firstly to aliphatic hydrocarbons, secondly to both aliphatic and aromatic hydrocarbons, thirdly to a wide range of non-hydrogen-bonding molecules, and finally to a set of 226 organic compounds including 70 containing hydrogen-bond donors and acceptors. The final model gives squared correlation coefficients of 0.925 for the 226 compounds in the training set and 0.937 for an independent test set of 35 compounds. The success of such a simple model implies that the enthalpy of sublimation can be predicted accurately without knowledge of the crystal packing. This hypothesis is in turn consistent with the idea that, rather than being determined by the particular features of the lowest-energy packing, the lattice energy is similar for a number of hypothetical alternative crystal structures of a molecule.

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
Sign in / Sign up

Export Citation Format

Share Document