Synthesis mechanism of four metallic Cyclo-N5− energetic materials: A theoretical Perspective
نویسندگان
چکیده
In the past five years, over 20 types of cyclo-N5− energetic materials (EMs) have been successfully synthesized. Metallic EMs exhibit higher density and performance compared to non-metallic EMs. However, mechanisms for such metallic remain unexplored. Herein, we performed a thorough quantum chemistry study on mechanistic pathway trapped by metal cations in four EMs: [Na(H2O) (N5)] · 2H2O, [M(H2O)4(N5)2] 4H2O (M = Mn, Fe, Co), functional theory methods transition state theory. During synthesis process, precursor hybrid aromatic compound is susceptible electrophilic attack cations. This disrupts hydrogen bond interaction surrounding cyclo-N5−, ultimately leading formation either an ionic or coordination between cation resulting substitution reaction. addition, solvent effects reduce energy bond, thereby promoting Our findings will provide valuable insights future route design contribute enhancing yield both theoretical experimental aspects.
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2023
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0167200