Ligand effect on the periodic properties of trivalent organolanthanide complexes: A density functional study

Yi Luo; Parasuraman Selvam; Michihisa Koyama; Momoji Kubo; Akira Miyamoto

doi:10.1016/j.inoche.2004.02.020

Ligand effect on the periodic properties of trivalent organolanthanide complexes: A density functional study

Yi Luo, Parasuraman Selvam, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

IMR - Materials Design Division

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

For the first time, density functional calculations on a series of organolanthanides of the type Cp₃Ln, Cp₂LnCl, Cp ₂LnCl(THF) and CpLnCl₂ (Ln=La, Ce, Eu, Gd, Yb and Lu; Cp=cyclopentadienyl, C₅H₅; THF=tetrahydrofuran, OC ₄H₈), which showed a periodic trend and the influence of ligands on the molecular properties for a set of tailored lanthanide complexes. The replacement of the ligands by another alters the bond lengths and has irregular trends along the lanthanide series. The increase in the (Hirshfeld) charges on going from La to Lu indicates an increase in ionic character, which is in line with the chemical hardness and softness concept while Mulliken charges failed to describe the same.

Original language	English
Pages (from-to)	566-568
Number of pages	3
Journal	Inorganic Chemistry Communication
Volume	7
Issue number	4
DOIs	https://doi.org/10.1016/j.inoche.2004.02.020
Publication status	Published - 2004 Apr

Keywords

DFT
Hirshfeld charge
Lanthanide contraction
Ligand effect
Organolanthanide

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10.1016/j.inoche.2004.02.020

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title = "Ligand effect on the periodic properties of trivalent organolanthanide complexes: A density functional study",

abstract = "For the first time, density functional calculations on a series of organolanthanides of the type Cp3Ln, Cp2LnCl, Cp 2LnCl(THF) and CpLnCl2 (Ln=La, Ce, Eu, Gd, Yb and Lu; Cp=cyclopentadienyl, C5H5; THF=tetrahydrofuran, OC 4H8), which showed a periodic trend and the influence of ligands on the molecular properties for a set of tailored lanthanide complexes. The replacement of the ligands by another alters the bond lengths and has irregular trends along the lanthanide series. The increase in the (Hirshfeld) charges on going from La to Lu indicates an increase in ionic character, which is in line with the chemical hardness and softness concept while Mulliken charges failed to describe the same.",

keywords = "DFT, Hirshfeld charge, Lanthanide contraction, Ligand effect, Organolanthanide",

author = "Yi Luo and Parasuraman Selvam and Michihisa Koyama and Momoji Kubo and Akira Miyamoto",

year = "2004",

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doi = "10.1016/j.inoche.2004.02.020",

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volume = "7",

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journal = "Inorganic Chemistry Communication",

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TY - JOUR

T1 - Ligand effect on the periodic properties of trivalent organolanthanide complexes

T2 - A density functional study

AU - Luo, Yi

AU - Selvam, Parasuraman

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2004/4

Y1 - 2004/4

N2 - For the first time, density functional calculations on a series of organolanthanides of the type Cp3Ln, Cp2LnCl, Cp 2LnCl(THF) and CpLnCl2 (Ln=La, Ce, Eu, Gd, Yb and Lu; Cp=cyclopentadienyl, C5H5; THF=tetrahydrofuran, OC 4H8), which showed a periodic trend and the influence of ligands on the molecular properties for a set of tailored lanthanide complexes. The replacement of the ligands by another alters the bond lengths and has irregular trends along the lanthanide series. The increase in the (Hirshfeld) charges on going from La to Lu indicates an increase in ionic character, which is in line with the chemical hardness and softness concept while Mulliken charges failed to describe the same.

AB - For the first time, density functional calculations on a series of organolanthanides of the type Cp3Ln, Cp2LnCl, Cp 2LnCl(THF) and CpLnCl2 (Ln=La, Ce, Eu, Gd, Yb and Lu; Cp=cyclopentadienyl, C5H5; THF=tetrahydrofuran, OC 4H8), which showed a periodic trend and the influence of ligands on the molecular properties for a set of tailored lanthanide complexes. The replacement of the ligands by another alters the bond lengths and has irregular trends along the lanthanide series. The increase in the (Hirshfeld) charges on going from La to Lu indicates an increase in ionic character, which is in line with the chemical hardness and softness concept while Mulliken charges failed to describe the same.

KW - DFT

KW - Hirshfeld charge

KW - Lanthanide contraction

KW - Ligand effect

KW - Organolanthanide

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U2 - 10.1016/j.inoche.2004.02.020

DO - 10.1016/j.inoche.2004.02.020

M3 - Article

AN - SCOPUS:1642370515

SN - 1387-7003

VL - 7

SP - 566

EP - 568

JO - Inorganic Chemistry Communication

JF - Inorganic Chemistry Communication

IS - 4

ER -

Ligand effect on the periodic properties of trivalent organolanthanide complexes: A density functional study

Abstract

Keywords

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