Pyrrole and Pyrimidine Derivatives as Possible Electron Donors for Colored Charge-Transfer Complexes with a Weakly Electrophilic Energetic Material,FOX-7:A Theoretical Study  

作　　者：Sergey V.Bondarchuk 

机构地区：[1]Department of Chemistry and Nanomaterials Science,Bogdan Khmelnitsky Cherkasy National University,blvd.Shevchenko 81,18031 Cherkasy,Ukraine

出　　处：《火炸药学报》2023年第5期390-398,I0002-I0008,共16页Chinese Journal of Explosives & Propellants

基　　金：supported by the Ministry of Education and Science of Ukraine(No.0122U000760)。

摘　　要：A number of electron-rich heterocycles are studied as potential reagents for visual colorimetric detection of FOX-7 due to colored charge-transfer complexes formation.The obtained results suggest that pyrrole and pyrimidine derivatives can form such complexes playing the role of electron donors despite a low electrophilicity of FOX-7.Density functional theory calculations,as well as quantum theory of atoms in molecules analysis,suggest stacking binding mode as the most preferable one with the binding energy of about 21-36 kJ/mol.All the complexes demonstrate a clear single charge-transfer absorption band in the visible region and the expected colors of the complexes are varying from violet and blue to red and orange.The calculations of the crystalline state of the studied complexes indicate high lattice energies,which are higher than that of pure FOX-7 and are close to the recently reported hydrogen-bonded complex of FOX-7 with 1,10-phenanthroline.Additional analysis of the studied charge-transfer complexes using properties based on density difference grids clearly suggests the acceptor role of FOX-7 in the complexes.This analysis can be effectively applied to identify the nature of other possible complexes of FOX-7,in which its role is unclear because of the specific reactivity,namely,both weak electrophilic and nucleophilic properties at the same time.

关 键 词：FOX-7 CHARGE-TRANSFER colorimetric analysis detection of explosives quantum-chemical calculation 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] TQ564[化学工程—炸药化工]