Magnetic circular dichroism and density functional theory studies of electronic structure and bonding in cobalt(ii)–N-heterocyclic carbene complexes

Theresa E. Iannuzzi; Yafei Gao; Tessa M. Baker; Liang Deng; Michael L. Neidig

doi:10.1039/c7dt01748k

Magnetic circular dichroism and density functional theory studies of electronic structure and bonding in cobalt(ii)–N-heterocyclic carbene complexes

Dalton Transactions ◽

10.1039/c7dt01748k ◽

2017 ◽

Vol 46 (39) ◽

pp. 13290-13299 ◽

Cited By ~ 9

Author(s):

Theresa E. Iannuzzi ◽

Yafei Gao ◽

Tessa M. Baker ◽

Liang Deng ◽

Michael L. Neidig

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Strong Dependence ◽

Cross Coupling ◽

Functional Theory ◽

Carbene Complexes ◽

Highly Effective ◽

Structure And Bonding

The combination of simple cobalt salts and N-heterocyclic carbene (NHC) ligands has been highly effective in C–H functionalization, hydroarylation and cross-coupling catalysis, though displaying a strong dependence on the identity of the NHC ligand.

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A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(ii)–N-heterocyclic carbene complexes

Chemical Science ◽

10.1039/c4sc02791d ◽

2015 ◽

Vol 6 (2) ◽

pp. 1178-1188 ◽

Cited By ~ 31

Author(s):

Kathlyn L. Fillman ◽

Jacob A. Przyojski ◽

Malik H. Al-Afyouni ◽

Zachary J. Tonzetich ◽

Michael L. Neidig

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Circular Dichroism ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Theory Approach ◽

Functional Theory ◽

Carbene Complexes ◽

Structure And Bonding ◽

Circular Dichroïsm

Studies of electronic structure and bonding in iron(ii)–NHC complexes using a combined magnetic circular dichroism and DFT approach.

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Correction to “A Combined Mössbauer, Magnetic Circular Dichroism, and Density Functional Theory Approach for Iron Cross-Coupling Catalysis: Electronic Structure, In Situ Formation, and Reactivity of Iron-Mesityl-Bisphosphines”

Journal of the American Chemical Society ◽

10.1021/ja5076162 ◽

2014 ◽

Vol 136 (33) ◽

pp. 11847-11847 ◽

Cited By ~ 2

Author(s):

Stephanie L. Daifuku ◽

Malik H. Al-Afyouni ◽

Benjamin E. R. Snyder ◽

Jared L. Kneebone ◽

Michael L. Neidig

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Cross Coupling ◽

Theory Approach ◽

Functional Theory ◽

In Situ Formation ◽

Circular Dichroïsm

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A Combined Mössbauer, Magnetic Circular Dichroism, and Density Functional Theory Approach for Iron Cross-Coupling Catalysis: Electronic Structure, In Situ Formation, and Reactivity of Iron-Mesityl-Bisphosphines

Journal of the American Chemical Society ◽

10.1021/ja503596m ◽

2014 ◽

Vol 136 (25) ◽

pp. 9132-9143 ◽

Cited By ~ 75

Author(s):

Stephanie L. Daifuku ◽

Malik H. Al-Afyouni ◽

Benjamin E. R. Snyder ◽

Jared L. Kneebone ◽

Michael L. Neidig

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Cross Coupling ◽

Theory Approach ◽

Functional Theory ◽

In Situ Formation ◽

Circular Dichroïsm

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Magnetic Circular Dichroism and Density Functional Theory Studies of Iron(II)-Pincer Complexes: Insight into Electronic Structure and Bonding Effects of Pincer N-Heterocyclic Carbene Moieties

Organometallics ◽

10.1021/acs.organomet.6b00651 ◽

2016 ◽

Vol 35 (21) ◽

pp. 3692-3700 ◽

Cited By ~ 8

Author(s):

Tessa M. Baker ◽

Teresa L. Mako ◽

Aristidis Vasilopoulos ◽

Bo Li ◽

Jeffery A. Byers ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Circular Dichroism ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Pincer Complexes ◽

Functional Theory ◽

Structure And Bonding ◽

Circular Dichroïsm ◽

Insight Into

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Electronic Structure and Bonding of {Fe(PhNO2)}6Complexes: A Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp0668798 ◽

2007 ◽

Vol 111 (18) ◽

pp. 3571-3576 ◽

Cited By ~ 4

Author(s):

Olexandr Isayev ◽

Leonid Gorb ◽

Igor Zilberberg ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structure And Bonding

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Electronic structure and bonding inMo3Si,Mo5Si3, andMo(Si,Al)2alloys investigated by x-ray photoelectron spectroscopy and density-functional theory

Physical Review B ◽

10.1103/physrevb.71.075114 ◽

2005 ◽

Vol 71 (7) ◽

Cited By ~ 28

Author(s):

D. A. Pankhurst ◽

Z. Yuan ◽

D. Nguyen-Manh ◽

M.-L. Abel ◽

G. Shao ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Functional Theory ◽

X Ray ◽

Structure And Bonding

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On the electronic structure and bonding of the polynuclear aryl derivatives of the group IB metals Cu5(C6H5)5, Ag4(C6H5)4 and Au5(C6H5)5 by density functional theory

Chemical Physics Letters ◽

10.1016/0009-2614(96)00532-5 ◽

1996 ◽

Vol 257 (1-2) ◽

pp. 41-48 ◽

Cited By ~ 21

Author(s):

Paola Belanzoni ◽

Marzio Rosi ◽

Antonio Sgamellotti ◽

Evert Jan Baerends ◽

Carlo Floriani

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Functional Theory ◽

Structure And Bonding ◽

Derivatives Of

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The Electronic Structure and Bonding of the First p-Block Paddlewheel Complex, Bi2(trifluoroacetate)4, and Comparison to d-Block Transition Metal Paddlewheel Complexes: A Photoelectron and Density Functional Theory Study

Journal of Cluster Science ◽

10.1007/s10876-007-0179-9 ◽

2008 ◽

Vol 19 (1) ◽

pp. 275-294 ◽

Cited By ~ 4

Author(s):

Jason C. Durivage ◽

Nadine E. Gruhn ◽

Bo Li ◽

Evgeny V. Dikarev ◽

Dennis L. Lichtenberger

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Paddlewheel Complexes ◽

Structure And Bonding

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

Author(s):

Martin Gleditzsch ◽

Marc Jäger ◽

Lukáš F. Pašteka ◽

Armin Shayeghi ◽

Rolf Schäfer

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Beam Deflection ◽

Functional Theory ◽

Doping Effects ◽

Depth Analysis ◽

Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules

Applied Surface Science ◽

10.1016/j.apsusc.2021.149545 ◽

2021 ◽

pp. 149545

Author(s):

Nicholas Dimakis ◽

Om Vadodaria ◽

Korinna Ruiz ◽

Sanju Gupta

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Quantum Theory ◽

Molybdenum Disulfide ◽

Density Functional ◽

Atoms In Molecules ◽

Functional Theory ◽

Structure Information

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