MS31-P18 Computional studies of droperidol / benperidol solid solution phase formation. Elīna Sala (Faculty of Chemistry + University of Latvia, Riga, Latvia) Agris Bērziņš (Faculty of Chemistry + University of Latvia, Riga, Latvia) Kristaps Saršūns (Faculty of Chemistry + University of Latvia, Riga, Latvia)email: eliina.sala@gmail.comGoal of the research is to rationalize and find one common ground how to predict
formation of solid solutions between chemically similar molecules and how to explain
formation or absence of mentioned phase (structural and energy aspects).
Experimentally it is confirmed that several of the chemically similar benperidol and
droperidol solvates yield solid solutions with limited solubility [1], however there is
lack of insight on theoretical studies, since solid solutions if one of the least
researched solid phase. The analysis of crystal structures have been accompanied for a
while with various computational techniques – for instance with calculations of total
unit cell energy we can explain why one structure is more favourable, it is possible to
simulate solid solutions with various compositions and find limitations for compound
solubility in each other by comparing total unit cell energy, as well as simulated
structures allow to compare bond angles and lengths.
References:

1.Berzins, A. & Actins, A. 2016. Cryst. Growth Des., 16, 1643-1653.
Keywords: computional chemistry, solid solution