Design of N-N ylide bond-based high energy density materials: a theoretical survey.

Autor: Xin J; Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Life Science, Chifeng University Chifeng 024000 China xinjingfan25@163.com., Bo X; Department of Agriculture and Biotechnology, Wenzhou Vocational College of Science and Technology No. 1000 Liuhongqiao Road Wenzhou 325006 People's Republic of China., Xiao W; Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Life Science, Chifeng University Chifeng 024000 China xinjingfan25@163.com., Ding Y; Key Laboratory of Carbon Materials of Zhejiang Province, Wenzhou Key Lab of Advanced Energy Storage and Conversion, Zhejiang Province Key Lab of Leather Engineering, College of Chemistry and Materials Engineering, Wenzhou University Wenzhou 325035 P. R. China.; Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University Changchun China., Jin R; Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Life Science, Chifeng University Chifeng 024000 China xinjingfan25@163.com., Yang S; Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Life Science, Chifeng University Chifeng 024000 China xinjingfan25@163.com.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2024 Feb 02; Vol. 14 (7), pp. 4456-4460. Date of Electronic Publication: 2024 Feb 02 (Print Publication: 2024).
DOI: 10.1039/d3ra08799a
Abstrakt: The generally encountered contradiction between large energy content and stability poses great difficulty in designing nitrogen-rich high-energy-density materials. Although N-N ylide bonds have been classified as the fourth type of homonuclear N-N bonds (besides >N-N<, -N[double bond, length as m-dash]N-, and N[triple bond, length as m-dash]N), accessible energetic molecules with N-N ylide bonds have rarely been explored. In this study, 225 molecules with six types of novel structures containing N-N ylide bonds were designed using density functional theory and CBS-QB3 methods. To guide future synthesis, the effects of substitution on the thermal stability, detonation velocity, and detonation pressure of the structures were evaluated under the premise that the N-N ylide skeleton remains stable. The calculations show that the bond dissociation energy values of the N-N ylide bonds of the designed 225 structures were in the range of 61.21-437.52 kJ mol -1 , except for N- 1 NNH 2 . Many of the designed structures with N-N ylide bonds exhibit high detonation properties, which are superior to those of traditional energetic compounds. This study convincingly demonstrates the feasibility of the design strategy of introducing an N-N ylide bond to develop new types of energetic materials.
Competing Interests: There are no conflicts to declare.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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