摘要
对于某些含有特定配位原子的钢化合物,找出了钢的ESR g<sub>‖</sub>和A<sub>‖</sub>之间的线性相关性;总结了相关性与钢化合物的分子结构间的联系;认为相关性与分子对称性及分子轨道性有关,分子对称性的提高和钢-配体间成键分子轨道共价性的降低引起g<sub>‖</sub>的增大和A<sub>‖</sub>绝对值的减小,对某些钢化合物,g<sub>‖</sub>与β<sub>1</sub><sup>2</sup>,A<sub>‖</sub>与β<sub>1</sub><sup>2</sup>之间存在线性关系.总结出由实测的g<sub>‖</sub>和A<sub>‖</sub>估算分子轨道系数β<sub>1</sub><sup>2</sup> 值的方法.
A linear correlation of g|| and A || of cupric ion were found for some copper compounds of particular ligands. Relationships between the correlation and structures of coppercontaining compounds have been examined. It is indicated that the relation is concerned with molecular symmetry and properties of a bonding molecular orbit. It is shown that a higher symmetry and a lower covalency of the copper-ligand bondings result in increasing of g || and decreasing of A || absolute value. It is also shown that there is a linear relation between g || vs. β1~2 and A || vs. β1~2 , respectively, for some Cu (Ⅱ ) -compounds. By means of experimental values of g|| and A||, an empirical method used to estimate approximate values of β1~2 in molecular orbital coefficients is introduced.
出处
《波谱学杂志》
CAS
CSCD
1989年第2期201-208,共8页
Chinese Journal of Magnetic Resonance
关键词
ESR
铜
化合物
张量
结构
ESR
cupric compound
molecular orbital coefficient zeolite.
