Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 1. Molecular Structures of Dinuclear Compounds by Complete Geometry Optimization

F. Albert Cotton; Xuejun Feng

doi:10.1021/ja9705351

Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 1. Molecular Structures of Dinuclear Compounds by Complete Geometry Optimization

Journal of the American Chemical Society ◽

10.1021/ja9705351 ◽

1997 ◽

Vol 119 (32) ◽

pp. 7514-7520 ◽

Cited By ~ 66

Author(s):

F. Albert Cotton ◽

Xuejun Feng

Keyword(s):

Density Functional ◽

Geometry Optimization ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Compounds ◽

Metal Metal ◽

Dinuclear Compounds ◽

Metal Bonds ◽

Complete Geometry Optimization

Density Functional Theory Study of Transition-Metal Compounds Containing Metal−Metal Bonds. 2. Molecular Structures and Vibrational Spectra of Dinuclear Tetracarboxylate Compounds of Molybdenum and Rhodium

Journal of the American Chemical Society ◽

10.1021/ja9738236 ◽

1998 ◽

Vol 120 (14) ◽

pp. 3387-3397 ◽

Cited By ~ 45

Author(s):

F. Albert Cotton ◽

Xuejun Feng

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Compounds ◽

Metal Metal ◽

Metal Bonds

Density Functional Theory Study of Ultrashort Metal−Metal Distances in Diberyllium Complexes Bearing Carbene Ligands

ChemistrySelect ◽

10.1002/slct.202102117 ◽

2021 ◽

Vol 6 (33) ◽

pp. 8596-8602

Author(s):

Lili Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Carbene Ligands ◽

Functional Theory ◽

Metal Metal

Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Cited By ~ 19

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne

The Journal of Physical Chemistry ◽

10.1021/jp9515693 ◽

1996 ◽

Vol 100 (9) ◽

pp. 3430-3434 ◽

Cited By ~ 34

Author(s):

Ruifeng Liu ◽

Dennis R. Tate ◽

Jeffrey A. Clark ◽

Paula R. Moody ◽

Alex S. Van Buren ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory

A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2017.05.016 ◽

2017 ◽

Vol 1114 ◽

pp. 55-64 ◽

Cited By ~ 2

Author(s):

Fahimeh Shojaie

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory

Expanding Heteroscorpionates. Facile Synthesis of New Hybrid Scorpionate/Cyclopentadienyl Ligands and Their Lithium and Group 4 Metal Compounds: A Combined Experimental and Density Functional Theory Study

Organometallics ◽

10.1021/om7003942 ◽

2007 ◽

Vol 26 (17) ◽

pp. 4310-4320 ◽

Cited By ~ 29

Author(s):

Antonio Otero ◽

Juan Fernández-Baeza ◽

Antonio Antiñolo ◽

Juan Tejeda ◽

Agustín Lara-Sánchez ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Facile Synthesis ◽

Functional Theory ◽

Metal Compounds ◽

Cyclopentadienyl Ligands ◽

Group 4 ◽

Group 4 Metal

Characterization of a strong covalent Th3+–Th3+ bond inside an Ih(7)-C80 fullerene cage

Nature Communications ◽

10.1038/s41467-021-22659-2 ◽

2021 ◽

Vol 12 (1) ◽

Author(s):

Jiaxin Zhuang ◽

Roser Morales-Martínez ◽

Jiangwei Zhang ◽

Yaofeng Wang ◽

Yang-Rong Yao ◽

...

Keyword(s):

Density Functional ◽

Arc Discharge ◽

Fullerene Cage ◽

X Ray Diffraction ◽

Functional Theory ◽

Metal Metal ◽

Fundamental Understanding ◽

Metal Bonds ◽

Discharge Method

AbstractThe nature of the actinide-actinide bonds is of fundamental importance to understand the electronic structure of the 5f elements. It has attracted considerable theoretical attention, but little is known experimentally as the synthesis of these chemical bonds remains extremely challenging. Herein, we report a strong covalent Th-Th bond formed between two rarely accessible Th3+ ions, stabilized inside a fullerene cage nanocontainer as Th2@Ih(7)-C80. This compound is synthesized using the arc-discharge method and fully characterized using several techniques. The single-crystal X-Ray diffraction analysis determines that the two Th atoms are separated by 3.816 Å. Both experimental and quantum-chemical results show that the two Th atoms have formal charges of +3 and confirm the presence of a strong covalent Th-Th bond inside Ih(7)-C80. Moreover, density functional theory and ab initio multireference calculations suggest that the overlap between the 7s/6d hybrid thorium orbitals is so large that the bond still exists at Th-Th separations larger than 6 Å. This work demonstrates the authenticity of covalent actinide metal-metal bonds in a stable compound and deepens our fundamental understanding of f element metal bonds.

Density Functional Theory Study of Ultrashort Metal--Metal Distance in Diberyllium Complexes Bearing Carbene Ligands

10.22541/au.160253878.81571157/v1 ◽

2020 ◽

Author(s):

Lili Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Carbene Ligands ◽

Functional Theory ◽

Metal Metal

A density functional theory study on the rearrangements of the 6-tricyclo[3.2.1.02,4]octyl cation and its isomers: a walk on the C8H11+ potential energy surface and a peek at molecular structures with AIM

ARKIVOC ◽

10.3998/ark.5550190.0002.c18 ◽

2002 ◽

Vol 2001 (12) ◽

pp. 187-197

Author(s):

Nick Henry Werstiuk ◽

Yi-Gui Wang

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surface ◽

Density Functional ◽

Energy Surface ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08896a ◽

2017 ◽

Vol 19 (8) ◽

pp. 5839-5854 ◽

Cited By ~ 15

Author(s):

Junwei Lucas Bao ◽

Xin Zhang ◽

Xuefei Xu ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Active Sites ◽

Density Functional ◽

Electronic Structure Theory ◽

Structure Theory ◽

Strongly Correlated ◽

Functional Theory ◽

Metal Metal ◽

Catalytically Active ◽

Metal Bonds

We test the accuracy of Kohn–Sham density functional theory for strongly correlated metal–metal bonds that occur in catalytically active sites and intermediates and examine the orbitals and configurations involved to analyze the results.