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The Structure of the Dipolar Bond in the Rare Earth Nitrilotris(Methylene Phosphonate)s with Different Oxygen Coordination Symmetries
European Journal of Inorganic Chemistry ( IF 2.2 ) Pub Date : 2020-03-12 , DOI: 10.1002/ejic.201901334 Natalia V. Lomova 1 , Feodor F. Chausov 1 , Nikolay V. Somov 2 , Nikita Yu. Isupov 1 , Vasily L. Vorob'yov 1 , Vitaly E. Porsev 1
European Journal of Inorganic Chemistry ( IF 2.2 ) Pub Date : 2020-03-12 , DOI: 10.1002/ejic.201901334 Natalia V. Lomova 1 , Feodor F. Chausov 1 , Nikolay V. Somov 2 , Nikita Yu. Isupov 1 , Vasily L. Vorob'yov 1 , Vitaly E. Porsev 1
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The electronic structure of 16 complex compounds of RE (Y, La–Tb) with the same ligand – nitrilotris(methylenephosphonic acid) [NTP, N(CH2PO3)3H6] and with different coordination symmetries of the RE atom is investigated. The structure of XP‐spectra of a valence band in this area significantly differs for structures with non‐octahedral O‐coordination of the RE atom, on the one hand, and those with pseudo‐octahedral O‐coordination of the RE atom, on the other hand. In the XP‐spectra of non‐octahedral O‐coordination complexes the O2s‐states have a maximum at EB = 24–26 eV and are poorly overlapped with Ln5p‐states. For pseudo‐octahedral O‐coordination structures a wide strip is observed in the field of EB = 20–28 eV corresponding to an overlap M5p‐ and O2s‐states with formation of internal valence molecular orbitals (IVMO). Apparently, in pseudo‐octahedral O‐coordination structures the arrangement of O atoms agrees with the octahedral symmetry of RE p‐orbitals and leads to the formation of IVMO M5p+O2s.
中文翻译：
氧配位对称性不同的稀土亚硝酸盐（亚甲基膦酸酯）中的偶极键结构
具有相同配体的亚硝基三（亚甲基膦酸）[NTP，N（CH 2 PO 3）3 H 6 ]和RE原子的不同配位对称性的16种复杂的RE（Y，La–Tb）复杂化合物的电子结构为调查。一方面，对于具有RE原子非八面体O配位的结构，对于具有RE原子的伪八面体O配位的结构，该区域的价带XP光谱结构明显不同。另一方面。在非八面体O配位络合物的XP光谱中，O2 s状态在E B = 24–26 eV处具有最大值，并且与Ln5 p重叠很少-状态。对于伪八面体的O配位结构，在E B = 20–28 eV的区域中观察到一条宽条，对应于M5 p和O2 s状态的重叠，并形成了内部价分子轨道（IVMO）。显然，在准八面体的O配位结构中，O原子的排列与RE p轨道的八面体对称性相符，并导致IVMO M5 p + O2 s的形成。
更新日期：2020-03-12
中文翻译：
氧配位对称性不同的稀土亚硝酸盐（亚甲基膦酸酯）中的偶极键结构
具有相同配体的亚硝基三（亚甲基膦酸）[NTP，N（CH 2 PO 3）3 H 6 ]和RE原子的不同配位对称性的16种复杂的RE（Y，La–Tb）复杂化合物的电子结构为调查。一方面，对于具有RE原子非八面体O配位的结构，对于具有RE原子的伪八面体O配位的结构，该区域的价带XP光谱结构明显不同。另一方面。在非八面体O配位络合物的XP光谱中，O2 s状态在E B = 24–26 eV处具有最大值，并且与Ln5 p重叠很少-状态。对于伪八面体的O配位结构，在E B = 20–28 eV的区域中观察到一条宽条，对应于M5 p和O2 s状态的重叠，并形成了内部价分子轨道（IVMO）。显然，在准八面体的O配位结构中，O原子的排列与RE p轨道的八面体对称性相符，并导致IVMO M5 p + O2 s的形成。
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