MS22-P06 Molecular Thermal Smeared Electrostatic Potential Christian Hubschle (University of Bayreuth/Laboratory of Crystallography, Bayreuth, Germany) Sander van Smaalen (University of Bayreuth/Laboratory of Crystallography, Bayreuth, Germany)email: chuebsch@moliso.deA method to compute the electrostatic potential (ESP) of dynamic-charge-density distributions[1] has been recently reported. Hirshfeld partitioning is a widely used and accepted technique to get individual properties of atoms or molecules in crystals[2]. It is a computationally easy fuzzy partitioning based on simple independent atom model (IAM). We present a way to partition thermal smeared dynamic electron densities. By combining both methods it is possible to get molecular thermal smeared electrostatic potential.

We will present the crystal ESP of dynamic charge densities of α-,γ-boron and boron carbide mapped on Hirshfeld surfaces and molecular ESP of nucleic acid bases. All methods can be easily and quickly applied within MoleCoolQt[3]. In that program it is also possible to export surfaces in file formats suitable for 3D printers.

Figure 1:
Left: Hirshfeld surfaces of Hoogsteen base pair Methyl-Adenine-Methyl-Thymine printed in PLA with magnets on the contact sites.
Right: Hirshfeld of the icosahedral substructure of γ-boron printed in PLA(lower) and mapped by the ESP of dynamic charge densities.(upper)
 
References:

[1] C. B. Hübschle. and S. van Smaalen. J. Appl. Cryst. (2017) 50.

[2] F. L. Hirshfeld, Theor. Chim. Acta (Berl.), 44, (1977), 129-138.

[3] C. B. Hübschle and B. Dittrich. J. Appl. Cryst. (2011). 44, 238-240.

Keywords: electrostatic potential, Hirshfeld surface, dynamic-charge-density