Modeling of the crystal structure of multifurazan compounds by the example of bifurazano3,4-b:3', 4'-f furoxano3', 4'-doxacycloheptatriene (BFFO)

摘要

Modeling of the crystal structure of bifurazano[3,4-b:3',4'-f]furoxano[3" ,4"-d] o.xacycloheptatriene (BFFO) has been carry out using the original technique of optimized point charges approximation of the molecular electrostatic potential (MEP) obtained from ab initio calculations. The best models were used to calculate the crystal packing of the molecules within the framework of AAP method with the refined parameters of Lennard-Jones potential ("6-12"). The optimal packing and density of molecular crystal of BFFO) have been determined.