核化学与放射化学2023，Vol.45Issue(5)：466-476,11.DOI:10.7538/hhx.2023.45.05.0466
铀酰叠氮离子化合物的质谱分析与理论计算
Mass Spectrum and Theoretical Calculation for Azide Radical Complexes With Uranyl(V)Cation[UO2(N3)n]+(n=1-4)
摘要
Abstract
Coordination of uranium chemistry by multiligands has attracted attention as a way to obtain unique molecular structures and their possible use in environmental and nuclear waste disposal.In this work,mass spectrum with positive ions[UO2(N3),]+(n=0-4)as the dominant peaks generated by laser evaporation of uranium target with N2O as the carrier gas is reported.The associated quantitative calculations are carried out to explore structures and bonding interactions.The calculations show that N3 is bound to UO2 as a radical and reveal that the bonding interaction in the whole system is found only between the first N3 ligand and uranium atom.Further localized molecular orbital analyses indicate the presence of multi-centered orbital delocalization in the system.关键词
锕系配位化学/铀酰化合物/计算化学/叠氮自由基化合物Key words
actinide coordination chemistry/uranyl complexes/computational chemistry/azide radical complexes分类
能源科技引用本文复制引用
洪静,韩昌财,费泽杰,唐圆圆,刘艳成,周露露,刘洪涛,熊孝根,董常武..铀酰叠氮离子化合物的质谱分析与理论计算[J].核化学与放射化学,2023,45(5):466-476,11.基金项目
国家自然科学基金(22004128,22273121) （22004128,22273121）
中国科学院青年创新促进会基金(2021255) （2021255）
中国科学院上海应用物理研究所"育新计划"(E0553201) （E0553201）
中国科学院战略性先导科技专项(XDA02020000) （XDA02020000）
山东省重点研发计划(重大科技创新工程)(2020CXGC010402) （重大科技创新工程）
广州市科技计划项目(202102080374) （202102080374）
