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 Sergey V.Bondarchuk

作者机构：Department of Chemistry and Nanomaterials ScienceBogdan Khmelnitsky Cherkasy National Universityblvd.Shevchenko 8118031 CherkasyUkraine 

出 版 物：《火炸药学报》 (Chinese Journal of Explosives & Propellants)

年 卷 期：2023年第46卷第5期

页      面：390-398,I0002-I0008页

核心收录：

学科分类：082604[工学-军事化学与烟火技术] 08[工学] 0826[工学-兵器科学与技术] 

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

主　　题：FOX-7 charge-transfer colorimetric analysis detection of explosives quantum-chemical calculation 

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 *** obtained results suggest that pyrrole and pyrimidine derivatives can form such complexes playing the role of electron donors despite a low electrophilicity of *** 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/*** 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 *** 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,*** analysis of the studied charge-transfer complexes using properties based on density difference grids clearly suggests the acceptor role of FOX-7 in the *** 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.