Electronic structures and spectroscopic signatures of diiron intermediates generated by O2 activation of nonheme iron(ii)–thiolate complexes

2021 ◽  
Author(s):  
Danushka M. Ekanayake ◽  
Dao Pham ◽  
Andrew L. Probst ◽  
Joshua R. Miller ◽  
Codrina V. Popescu ◽  
...  
Keyword(s):  
Computational Methods ◽  
Electronic Structures ◽  
Nonheme Iron ◽  
O2 Activation ◽  
Thiolate Complexes ◽  
Iron Thiolate ◽  
Spectroscopic Signatures

Spectroscopic and computational methods are employed to elucidate the geometric and electronic structures of diiron intermediates arising from the reaction of biomimetic nonheme iron–thiolate complexes with O2.

scholarly journals Nonheme iron–thiolate complexes as structural models of sulfoxide synthase active sites

2020 ◽  
Vol 49 (48) ◽  
pp. 17745-17757
Author(s):  
Danushka M. Ekanayake ◽  
Anne A. Fischer ◽  
Maya E. Elwood ◽  
Alexandra M. Guzek ◽  
Sergey V. Lindeman ◽  
...  
Keyword(s):  
Computational Methods ◽  
Active Site ◽  
Active Sites ◽  
Structural Models ◽  
Nonheme Iron ◽  
Thiolate Complexes ◽  
Iron Thiolate

Two nonheme iron–thiolate complexes that mimic that active-site structures of sulfoxide synthases have been prepared and characterized using crystallographic, spectroscopic, and computational methods.

Iron Thiolate Complexes: Efficient Catalysts for Coupling Alkenyl Halides with Alkyl Grignard Reagents

2012 ◽  
Vol 18 (19) ◽  
pp. 5860-5863 ◽  
Author(s):  
Gérard Cahiez ◽  
Olivier Gager ◽  
Julien Buendia ◽  
Cindy Patinote
Keyword(s):  
Grignard Reagents ◽  
Thiolate Complexes ◽  
Iron Thiolate

scholarly journals Electronic structures and spectroscopic signatures of silicon-vacancy containing nanodiamonds

2018 ◽  
Vol 98 (20) ◽  
Author(s):  
Alessio Petrone ◽  
Ryan A. Beck ◽  
Joseph M. Kasper ◽  
Xiaosong Li ◽  
Yue Huang ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Silicon Vacancy ◽  
Spectroscopic Signatures

Formation of iron(iii)–thiolate metallocyclophane using a ferrocene-based bis-isocyanide

2020 ◽  
Vol 44 (42) ◽  
pp. 18242-18249
Author(s):  
Yen-Chung Huang ◽  
Wan-Yu Lan ◽  
Wei-Min Ching ◽  
Sodio C. N. Hsu
Keyword(s):  
Thiolate Complexes ◽  
Iron Thiolate ◽  
Chelating Effect

Ferrocene-based iron–thiolate complexes are reported, and the kinetic product transforms to its corresponding thermodynamic product by the chelating effect of Fc(NC)2.

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal–organic frameworks

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26735-26748 ◽  
Author(s):  
Saumitra Saha ◽  
Udo Becker
Keyword(s):  
Optical Properties ◽  
Detailed Analysis ◽  
Computational Methods ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
First Time

A series of uranyl containing aliphatic dicarboxylate structures is studied using computational methods. Our computational study provides a detailed analysis of these MOFs and explores the effect of linkers on their properties for the first time.

scholarly journals Trends in the valence band electronic structures of mixed uranium oxides

2018 ◽  
Vol 54 (70) ◽  
pp. 9757-9760 ◽  
Author(s):  
Kristina O. Kvashnina ◽  
Piotr M. Kowalski ◽  
Sergei M. Butorin ◽  
Gregory Leinders ◽  
Janne Pakarinen ◽  
...  
Keyword(s):  
Valence Band ◽  
Computational Methods ◽  
Electronic Structures ◽  
Uranium Oxides ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

The valence band electronic structures of mixed uranium oxides (UO2, U4O9, U3O7, U3O8, and β-UO3) have been studied using the resonant inelastic X-ray scattering (RIXS) technique at the U M5 edge and computational methods.

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