Determination of the Mechanism of Electrocatalytic Water Oxidation by a Dimanganese Tetrakis-Schiff Base Complex: Comparison of Density Functional Theory Calculations with Experiment

James R. Buchwald; Subhadeep Kal; Peter H. Dinolfo

doi:10.1021/jp505774h

Determination of the Mechanism of Electrocatalytic Water Oxidation by a Dimanganese Tetrakis-Schiff Base Complex: Comparison of Density Functional Theory Calculations with Experiment

The Journal of Physical Chemistry C ◽

10.1021/jp505774h ◽

2014 ◽

Vol 118 (45) ◽

pp. 25869-25877 ◽

Cited By ~ 5

Author(s):

James R. Buchwald ◽

Subhadeep Kal ◽

Peter H. Dinolfo

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Water Oxidation ◽

Density Functional ◽

Schiff Base Complex ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Base Complex

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Transformation of a ditopic Schiff base nickel(II) nitrate complex into an unsymmetrical Schiff base complex by partial hydrolytic degradation: structural and density functional theory studies

Transition Metal Chemistry ◽

10.1007/s11243-014-9840-y ◽

2014 ◽

Vol 39 (6) ◽

pp. 613-621 ◽

Cited By ~ 5

Author(s):

Qiang Wang ◽

Yang Liu ◽

Wei Gao ◽

Zhijun Xu ◽

Yuguang Li ◽

...

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Density Functional ◽

Hydrolytic Degradation ◽

Schiff Base Complex ◽

Nitrate Complex ◽

Functional Theory ◽

Base Complex ◽

Unsymmetrical Schiff Base

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Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotation: The Iridoids Plumericin and Isoplumericin

The Journal of Organic Chemistry ◽

10.1021/jo070155q ◽

2007 ◽

Vol 72 (9) ◽

pp. 3521-3536 ◽

Cited By ~ 75

Author(s):

P. J. Stephens ◽

J. J. Pan ◽

F. J. Devlin ◽

K. Krohn ◽

T. Kurtán

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso-schizozygane alkaloids isoschizogaline and isoschizogamine

Chirality ◽

10.1002/chir.20466 ◽

2008 ◽

Vol 20 (3-4) ◽

pp. 454-470 ◽

Cited By ~ 52

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Frank J. Devlin ◽

Marie Urbanová ◽

Ondřej Julínek ◽

...

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

ACS Omega ◽

10.1021/acsomega.9b04174 ◽

2020 ◽

Vol 5 (6) ◽

pp. 3030-3042 ◽

Cited By ~ 3

Author(s):

Haroldo C. Da Silva ◽

Leonardo A. De Souza ◽

Hélio F. Dos Santos ◽

Wagner B. De Almeida

Keyword(s):

Density Functional Theory ◽

1H Nmr ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Complex Structures ◽

Functional Theory

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Spectroscopic studies, Density Functional Theory calculations, and non‐linear optical properties of binuclear Fe( III ), Co( II ), Ni( II ), Cu( II ), and Zn( II ) complexes of OONN Schiff base ligand

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000024 ◽

2020 ◽

Vol 67 (10) ◽

pp. 1783-1793

Author(s):

Hussein Moustafa ◽

Gehad G. Mohamed ◽

Salwa Elramly

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Schiff Base ◽

Schiff Base Ligand ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Non Linear ◽

Linear Optical Properties

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Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism: The New Cytotoxic Iridoid Prismatomerin

The Journal of Organic Chemistry ◽

10.1021/jo071183b ◽

2007 ◽

Vol 72 (20) ◽

pp. 7641-7649 ◽

Cited By ~ 68

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Karsten Krohn

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

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19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b00377 ◽

2018 ◽

Vol 122 (23) ◽

pp. 6148-6155 ◽

Cited By ~ 11

Author(s):

Manman Lu ◽

Sucharita Sarkar ◽

Mingzhang Wang ◽

Jodi Kraus ◽

Matthew Fritz ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Determination ◽

Density Functional Theory Calculations ◽

Magic Angle Spinning ◽

Magic Angle ◽

Functional Theory ◽

Chemical Shift Tensors ◽

Angle Spinning

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Effect of the formation of silver nano‐binuclear complex on the refinement of cytotoxic and antibacterial potency of coumarin Schiff base: Spectroscopy, thermal, X‐ray diffraction analyses and density functional theory calculations

Applied Organometallic Chemistry ◽

10.1002/aoc.4968 ◽

2019 ◽

Vol 33 (7) ◽

Author(s):

Aida L. El‐Ansary ◽

Hussein Moustafa ◽

Nora S. Abdel‐Kader ◽

Aya M. Farghaly

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Binuclear Complex ◽

Density Functional ◽

Density Functional Theory Calculations ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray

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Electronic Structure Assessment: Combined Density Functional Theory Calculations and Ru L2,3-Edge X-ray Absorption Near-Edge Spectroscopy of Water Oxidation Catalyst

The Journal of Physical Chemistry C ◽

10.1021/jp405648h ◽

2013 ◽

Vol 117 (37) ◽

pp. 18994-19001 ◽

Cited By ~ 4

Author(s):

Igor Alperovich ◽

Dooshaye Moonshiram ◽

Javier J. Concepcion ◽

Yulia Pushkar

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Water Oxidation ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Oxidation Catalyst ◽

Functional Theory ◽

X Ray ◽

Structure Assessment ◽

X Ray Absorption

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σ-Bond Metathesis between M–X and RC(O)X′ (M = Pt, Pd; X, X′ = Cl, Br, I): Facile Determination of the Relative ΔG Values of the Oxidative Additions of RC(O)X to an M(0) Complex, Evidence by Density Functional Theory Calculations, and Synthetic Applications

Organometallics ◽

10.1021/om400157a ◽

2013 ◽

Vol 32 (6) ◽

pp. 2026-2032 ◽

Cited By ~ 8

Author(s):

Hitoshi Kuniyasu ◽

Atsushi Sanagawa ◽

Daisuke Nakane ◽

Takanori Iwasaki ◽

Nobuaki Kambe ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Oxidative Additions

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