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通过固体核磁共振方法,测得了新型的手性八面体钼金属配合物的旋转边带完全分离的13C 2D-PASS谱图,进一步拟合旋转边带的强度,获得了各不等价位13C的屏蔽张量,讨论了抗衡阳离子对邻苯二酚合钼配位阴离子中13C的化学位移各向同性、屏蔽张量的影响,分析比较了抗衡阳离子中13C和邻苯二酚合钼配位阴离子中13C化学位移各向异性的大小.基于配合物的晶体结构,分别采用Hartree-Fock和DFT方法进行了量化计算,得到了13CNMR信息,并与实验测量值进行了比较,讨论了量化计算的有效性及误差来源.
By means of solid state nuclear magnetic resonance method, the 13C 2D-PASS spectrum of the complete separation of the rotating sidebands of the new chiral octahedral molybdenum metal complexes was measured and the intensity of the rotating sidebands was further fitted to obtain the shielding of 13C Tensor, the effect of the countercation on the isotropy of chemical shifts and the shielding tensions of 13C in the cations of catechol and molybdenum are studied. The effects of counterions 13C and catechol molybdenum coordination anions 13C chemical shift anisotropy.According to the crystal structure of the complex, the 13CMR information was obtained by the Hartree-Fock and DFT methods, respectively, and compared with the experimental measurements to discuss the validity of the quantitative calculation And the source of error.