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Structure, Bonding and Spectroscopic characterization of Yttrium (III) Octanoyl-aminocarboxylates Complexes: A DFT Study
Journal of Molecular Structure ( IF 3.8 ) Pub Date : 2021-01-01 , DOI: 10.1016/j.molstruc.2020.129022
Zhang Ying , Naren Gerile , Hua Er , Zhang Jinkang , Shi Yifeng

Abstract This paper reports a theoretical study of yttrium (III) complexes with acylamino carboxylate ligands (N-octanoyl-alaninates, N-octanoyl-phenylalaninate, N-octanoyl-serinates) (Y(oct-ala)3, Y(oct-phe)3, Y(oct-ser)3). The calculations by density functional theory (DFT) suggest that the acylaminocarboxylate ligands act as a chelating bidentate ligand to the yttrium ions, and the coordination number was six. The reasonable agreement between theoretical and experimental IR, 1H NMR and UV-Vis spectra data provides a strong support to the theoretical structure and optical absorption properties of yttrium complexes. Atoms in molecules (AIM) theory was used to calculate the topological properties of bond critical points. The ▽2ρ and ρc values are in the range of 0.2587–0.2991 and 0.0512–0.0519, respectively, illustrating closed-shell interactions between ligands and yttrium ions. The values of bond degree (BD) were calculated to evaluate the strength of interactions. The results suggest that H(oct-phe) ligand interacts more strongly with Y3+.

中文翻译:

钇 (III) 辛酰基-氨基羧酸盐配合物的结构、键合和光谱表征:DFT 研究

摘要 本文报道了钇 (III) 与酰氨基羧酸盐配体 (N-辛酰基-丙氨酸盐、N-辛酰基-苯丙氨酸盐、N-辛酰基-丝氨酸盐) (Y(oct-ala)3, Y(oct-phe) 的理论研究)3, Y(oct-ser)3)。密度泛函理论 (DFT) 的计算表明,酰氨基羧酸盐配体作为钇离子的螯合双齿配体,配位数为 6。理论和实验的 IR、1H NMR 和 UV-Vis 光谱数据之间的合理一致性为钇配合物的理论结构和光吸收特性提供了强有力的支持。分子中的原子 (AIM) 理论用于计算键临界点的拓扑特性。▽2ρ 和 ρc 值分别在 0.2587-0.2991 和 0.0512-0.0519 的范围内,说明配体和钇离子之间的闭壳相互作用。计算键合度 (BD) 值以评估相互作用的强度。结果表明 H(oct-phe) 配体与 Y3+ 的相互作用更强。
更新日期:2021-01-01
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