On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes.
It is known that the experimental triclinic crystal structures of even n-alkanes are not well reproduced upon energy minimization with current force fields. The inclusion of electrostatics does not solve this, and, moreover, some charge schemes show unphysical features such as positively charged carbon atoms or charge alternation. The effect of the electrostatics on the energies of the crystal structures of the even n-alkanes, and thereby on their polymorphism, has never been established. A new charge scheme is introduced that yields physically sensible charges without constraints. It will also be shown, however, that electrostatics are relevant neither for the structures of the crystals, nor for their energies.
van de Streek
Jacco
J
Department of Solid State Chemistry, University of Nijmegen, The Netherlands. streek@ccdc.cam.ac.uk
Verwer
Paul
P
Bennema
Piet
P
Vlieg
Elias
E
D000473:Alkanes / Q000737:chemistry*; D003460:Crystallization; D008567:Membranes, Artificial; D008958:Models, Molecular; D008968:Molecular Conformation; D055672:Static Electricity
D000473:Alkanes; D008567:Membranes, Artificial