A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)(3) where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu

Hannachi D; Ouddai N; Chermette H

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A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)(3) where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu

机译：镧系三氟甲磺酸Ln（OTf）（3）的结构的量子化学研究，其中Ln = La，Ce，Nd，Eu，Gd，Er，Yb和Lu

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Density functional theory has been used to probe the electronic structure, coordination number, optical properties and the vibration spectra of monolanthanide trifluoromethane sulfonate Ln(OTf)(3) complexes where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu. The study reveals that the OTf group is bonded to Ln as a bidentate ligand. TDDFT calculations show that, for La(OTf)(3), MLTC and HOMO-LUMO transitions in the UV-vis are strongly bathochromically shifted compared to those of Lu(OTf)(3).

机译：密度泛函理论已用于探测单镧系三氟甲烷磺酸Ln（OTf）（3）配合物的电子结构，配位数，光学性质和振动光谱，其中Ln = La，Ce，Nd，Eu，Gd，Er，Yb和鲁。研究表明，OTf基团作为二齿配体与Ln键合。 TDDFT计算表明，对于La（OTf）（3），与Lu（OTf）（3）相比，UV-vis中的MLTC和HOMO-LUMO跃迁强烈红移。

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《Dalton transactions: An international journal of inorganic chemistry》 |2010年第15期|共8页
作者
Hannachi D; Ouddai N; Chermette H;
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正文语种 eng
中图分类化学;
关键词
RECYCLABLE CATALYSTS; LEWIS-ACIDS; COMPLEXES; APPROXIMATION; SPECTROSCOPY; ATOM; REACTIVITY; LIGANDS; SERIES; EXAFS;

机译：可循环利用的催化剂;路易斯酸;复合物;近似;光谱学;原子;反应性;配体;系列;暴露;

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1. A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)(3) where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu [J] . Hannachi D, Ouddai N, Chermette H Dalton transactions: An international journal of inorganic chemistry . 2010,第15期

机译：镧系三氟甲磺酸Ln（OTf）（3）的结构的量子化学研究，其中Ln = La，Ce，Nd，Eu，Gd，Er，Yb和Lu
2. Solvothermal syntheses, and characterization of [Ln(en)(4)(SbSe4)] (Ln = Ce, Pr) and [Ln(en)_4]SbSe_4 center dot 0.5en (Ln = Eu, Gd, Er, Tm, Yb): The effect of lanthanide contraction on the crystal structures of lanthanide selenidoantimonates(V) [J] . Jia DX, Zhu AM, Jin QY, International Journal of Quantum Chemistry . 2008,第9期

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4. Dielectric properties of nano crystalline LnTiNbO6 (Ln = Ce, Pr, Nd, Sm, Gd, Dy, Er, Yb) ceramics [C] . Fergy John, J.K. Thomas, Sam Solomon International Conference on Materials Science and Technology . 2015

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机译：R3具有多个Dirac锥的c型LnNiO3（Ln = LaCeNdPmGdTbDyHoErLu）半金属：一类潜在的高级自旋电子材料
7. Correction: Up/down conversion luminescence properties of (Na0.5Gd0.5)MoO4:Ln3+ (Ln = Eu, Tb, Dy, Yb/Er, Yb/Tm, and Yb/Ho) microstructures: synthesis, morphology, structural and magnetic investigation [O] . Rajagopalan Krishnan, Jagannathan Thirumalai 2015

机译：校正：上/下转换发光性（Na0.5GD0.5）MOO4：LN3 +（LN = EU，TB，DY，YB / ER，YB / TM和YB / HO）的微观结构：合成，形态，结构和磁性调查

A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)(3) where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu

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