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首页> 外文期刊>Chirality: The pharmacological, biological, and chemical consequences of molecular asymmetry >Stereochemical Properties of Multidentate Nitrogen Donor Ligands and Their Copper Complexes by Electronic CD and DFT
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Stereochemical Properties of Multidentate Nitrogen Donor Ligands and Their Copper Complexes by Electronic CD and DFT

机译：电子CD和DFT对多齿氮供体配体及其铜配合物的立体化学性质

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摘要

UV-Vis and electronic circular dichroism (ECD) spectroscopy, complemented with Density Functional Theory (DFT) calculations, were used to elucidate the structural diversities of three multidentate nitrogen donor ligands and two associated copper complexes in solution directly. The three chiral salen ligands all consist of trans-cyclohexane-1,2-diamine as a chiral scaffold and also of pyridine rings as chromophores, differing only in the linking groups between the two functional groups mentioned above. Very different ECD intensities and somewhat different ECD patterns were observed for these ligands and satisfactorily interpreted theoretically. For the geometry optimization and spectral simulation of the open-shell metal complexes, the LANL2DZ basis set with effective core potential for the Cu and Cl atoms and pure cc-pVTZ for the rest of the atoms was utilized. The performance of the same calculations with the polarization functions (f,g) from the cc-pVTZ basis added to the LANL2DZ basis was compared. While the three ligands exhibit different conformational flexibility, the associated copper complexes show great rigidity imposed by the metal-ligand coordination, taking on a single structure in each case. In addition, dispersion interactions were shown to change the conformational stability ordering of the ligands noticeably and to exert considerable influence on the simulated UV-Vis and ECD spectra. (C) 2016 Wiley Periodicals, Inc.
机译：紫外-可见光谱和电子圆二色性（ECD）光谱，再加上密度泛函理论（DFT）计算，可用于直接阐明溶液中三个多齿氮供体配体和两个相关铜配合物的结构多样性。三个手性salen配体全部由作为手性骨架的反式环己烷-1，2-二胺和作为生色团的吡啶环组成，仅在上述两个官能团之间的连接基团不同。这些配体观察到非常不同的ECD强度和某些不同的ECD模式，并且在理论上令人满意。为了对开壳金属配合物进行几何优化和光谱模拟，使用了LANL2DZ基础集，该基础集具有对Cu和Cl原子有效的核电势，对其余原子具有纯cc-pVTZ。比较了将cc-pVTZ基础的极化函数（f，g）添加到LANL2DZ基础的相同计算的性能。尽管三种配体显示出不同的构象柔韧性，但相关的铜配合物却表现出由金属-配体配位所强加的刚性，在每种情况下均采用单一结构。此外，分散相互作用显示出显着改变配体的构象稳定性顺序，并对模拟的UV-Vis和ECD光谱产生相当大的影响。 （C）2016威利期刊公司

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