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Information × Registration Number 0219U100269, 0117U001685 , R & D reports Title Energetic models of intermolecular interactions in the crystals of explosive nitroaromatic compounds popup.stage_title Head Omelchenko Irynа V., Кандидат хімічних наук Registration Date 04-02-2019 Organization State Scientific Institution "Institute for Single Crystals" of National Academy of Sciences of Ukraine popup.description2  Analysis of energetic architecture of the crystals of series of explosive nitroaromatic compounds has been performed on the basis of energies of intermolecular interactions. Theoretical modeling of the energy dependency on the mechanical deformations has been provided as well. Methodology of the quantitative estimation of energetic response of different interactions and crystal structure on the small isotropic or anisotropic unit cell deformations has been developed. It was found that the presence and number of intramolecular hydrogen bonds is the key factor for changes of molecular and crystal structure of these compounds. Among intermolecular interactions, the stacking interactions play the most important role, being systematically stronger than hydrogen bonded interactions. Stacking gives the main contribution to the formation of the basic structural motifs. Thus the popular belief about the layered H-bonded structure of symm-triaminotrinitrobenzene crystal were found to be erroneous, the crystal has columnar structure based on stacking dimers. Small unit cell deformations lead to notable changes of intermolecular interactions properties. Hydrogen bonds are the most sensible to mechanical impact, response of stacking is rather soft. Therefore in most crystals there is a strong anisotropy of the energetic response to the mechanical impact. Product Description popup.authors popup.nrat_date 2020-04-02 Close