Nature of Intramolecular Metal–Metal Interactions in Supported Group 4–Group 9 and Group 6–Group 9 Heterobimetallic Complexes: A Combined Density Functional Theory and Topological Study

Organometallics ◽

10.1021/om200833a ◽

2011 ◽

Vol 30 (21) ◽

pp. 5991-6002 ◽

Author(s):

Ujjal Gogoi ◽

Ankur Kanti Guha ◽

Ashwini K. Phukan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Metal Interactions ◽

Heterobimetallic Complexes ◽

Group 4 ◽

Metal Metal ◽

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Ligand-Controlled Syntheses of Copper(I) Complexes with Metal–Metal Interactions: Crystal Structure and Relativistic Density Functional Theory Investigation

Inorganic Chemistry ◽

10.1021/ic5015797 ◽

2014 ◽

Vol 53 (20) ◽

pp. 11068-11074 ◽

Author(s):

Jun-Feng Liu ◽

Xue Min ◽

Jin-Yu Lv ◽

Fu-Xing Pan ◽

Qing-Jiang Pan ◽

...

Keyword(s):

Crystal Structure ◽

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Metal Interactions ◽

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Completing the series of Group VI heterotrimetallic M2Cr(dpa)4Cl2 (M2= Cr2, Mo2, MoW and W2) compounds and investigating their metal–metal interactions using density functional theory

Inorganica Chimica Acta ◽

10.1016/j.ica.2014.08.020 ◽

2015 ◽

Vol 424 ◽

pp. 241-247 ◽

Author(s):

David W. Brogden ◽

Jonathan H. Christian ◽

Naresh S. Dalal ◽

John F. Berry

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Group Vi ◽

Functional Theory ◽

Metal Interactions ◽

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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 ◽

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ChemInform Abstract: Density Functional Theory Analysis of the Interplay Between Jahn-Teller Instability, Uniaxial Magnetism, Spin Arrangement, Metal-Metal Interaction, and Spin-Orbit Coupling in Ca3CoMO6 (M: Co, Rh, Ir).

10.1002/chin.201116001 ◽

2011 ◽

Vol 42 (16) ◽

pp. no-no

Author(s):

Yuemei Zhang ◽

Erjun Kan ◽

Hongjun Xiang ◽

Antoine Villesuzanne ◽

Myung-Hwan Whangbo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Theory Analysis ◽

Functional Theory ◽

Metal Metal ◽

Jahn Teller ◽

Spin Arrangement

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Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00412 ◽

2015 ◽

Vol 11 (9) ◽

pp. 4093-4101 ◽

Author(s):

Rebecca K. Carlson ◽

Samuel O. Odoh ◽

Stephen J. Tereniak ◽

Connie C. Lu ◽

Laura Gagliardi

Keyword(s):

Field Theory ◽

Density Functional Theory ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Consistent Field ◽

Metal Metal ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Actinide (An = Th–Pu) dimetallocenes: promising candidates for metal–metal multiple bonds

Dalton Transactions ◽

10.1039/c5dt02811f ◽

2015 ◽

Vol 44 (39) ◽

pp. 17045-17053 ◽

Author(s):

Cong-Zhi Wang ◽

John K. Gibson ◽

Jian-Hui Lan ◽

Qun-Yan Wu ◽

Yu-Liang Zhao ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Multiple Bonds ◽

Functional Theory ◽

Multiple Bonding ◽

Density Functional Theory (DFT) calculations on the actinide dimetallocenes An2Cp*2 (Cp* = C5(CH3)5, An = Th–Pu) reveal the nature of actinide–actinide multiple bonding in these species.

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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 ◽

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 ◽

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Geometry Optimizations of the Ground and Excited Triplet State Structures of the Low-Valent Metal−Metal Bonded Isocyanide and Carbonyl Di- and Trinuclear Palladium Complexes Using Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic950761g ◽

1996 ◽

Vol 35 (7) ◽

pp. 2113-2118 ◽

Author(s):

Réjean Provencher ◽

Pierre D. Harvey

Keyword(s):

Density Functional Theory ◽

Triplet State ◽

Density Functional ◽

Palladium Complexes ◽

Excited Triplet State ◽

Functional Theory ◽

Excited Triplet ◽

Metal Metal ◽

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Nature of Transannular Intramolecular Interactions in Group 4 and 6 Metallatranes: A Combined Density Functional Theory and Atoms in Molecules Theory Study

Inorganic Chemistry ◽

10.1021/ic101542m ◽

2010 ◽

Vol 49 (21) ◽

pp. 9884-9890 ◽

Author(s):

Ashwini K. Phukan ◽

Ankur Kanti Guha

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Intramolecular Interactions ◽

Atoms In Molecules ◽

Functional Theory ◽

Group 4 ◽

Atoms In Molecules Theory

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Infrared Spectra and Density Functional Theory Calculations of Group 4 Transition Metal Sulfides

The Journal of Physical Chemistry A ◽

10.1021/jp0202183 ◽

2002 ◽

Vol 106 (26) ◽

pp. 6295-6301 ◽

Author(s):

Binyong Liang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Metal Sulfides ◽

Transition Metal Sulfides ◽

Functional Theory ◽

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