02 October 2018 3 3K Report

What would be an accurate method to measure the enthalpy of crystallization of a crystalline powder e.g Phenobarbital. DSC was my first thought, however, the lattice energy = Hfusion+ Hvap. Melting phenobarbital was no problem. However, it decomposes before hitting vaporisation. Another way is to fetch the crystal structure (available in the literature) and minimize its potential energy computationally. I am leaving this as a last resort because of forcefields inaccuracies, and other issues with computational approaches. I heard there can be a way to measure the lattice energy from the heat of dilution. I can't find good reliable literature on that, though.

Here's what I am asking:

1) Can the lattice energy measured with DSC?

2)Is there any approach to calculate the lattice energy from the heat of dilution (or any indirect method)

3) How good is the computational approach reproducing thermodynamic quantities in crystals?

Thank you

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