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采用密度泛函理论结合对称性破损方法,研究了一种氮氧自由基Ag(Ⅰ)配合物的反铁磁性耦合机理.通过磁性-结构相关性研究和单占据分子轨道分析表明,氮氧自由基间存在通过Ag(Ⅰ)离子的反铁磁性超交换耦合,Ag(Ⅰ)离子在其中起到了重要的桥梁作用.自旋集居数显示,沿ONCNO-Ag-ONCNO链有弱的自旋离域,同时也表明了其反铁磁性超交换耦合路径的存在.研究还发现,Ag(Ⅰ)与氮氧自由基中氧原子的Ag—O键的确为具有明显离子特性的非典型共价键,正是通过此键引发了氮氧自由基间的反铁磁性耦合.
The antiferromagnetic coupling mechanism of an oxynitride Ag (Ⅰ) complex was studied by means of density functional theory (DFT) combined with symmetrical damage method. The magnetic-structural correlation and singly occupied molecular orbital analysis show that the nitroxide Ag (Ⅰ) ions play an important bridging role among them by the antiferromagnetic superexchange coupling of Ag (Ⅰ) ions.The number of spins shows that there are weak spin along ONCNO-Ag-ONCNO chains It is also found that the Ag-O bonds of oxygen atoms in Ag (I) and nitroxide radicals are indeed atypical covalent valences with distinct ionic properties It is through this bond that the anti-ferromagnetic coupling between nitroxides is initiated.