Spectroscopic and Computational Studies of Co2+Corrinoids:  Spectral and Electronic Properties of the Biologically Relevant Base-On and Base-Off Forms of Co2+Cobalamin

2004 ◽  
Vol 126 (31) ◽  
pp. 9735-9749 ◽  
Author(s):  
Troy A. Stich ◽  
Nicole R. Buan ◽  
Thomas C. Brunold
Keyword(s):  
Electronic Properties ◽  
Computational Studies ◽  
Biologically Relevant

scholarly journals Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts

2019 ◽  
Vol 48 (30) ◽  
pp. 11326-11337 ◽  
Author(s):  
Yannick D. Bidal ◽  
César A. Urbina-Blanco ◽  
Albert Poater ◽  
David B. Cordes ◽  
Alexandra M. Z. Slawin ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Electronic Properties ◽  
Computational Studies ◽  
Electronic Effects ◽  
Metathesis Catalysts ◽  
Shed Light

Experimental and computational studies shed light on the role played by sacrificial ligand electronic properties on catalytic activity.

scholarly journals Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site

2014 ◽  
Vol 43 (11) ◽  
pp. 4537-4549 ◽  
Author(s):  
Andreas Orthaber ◽  
Michael Karnahl ◽  
Stefanie Tschierlei ◽  
Daniel Streich ◽  
Matthias Stein ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Active Site ◽  
Iron Complexes ◽  
Computational Studies ◽  
Mononuclear Iron ◽  
Conformational Isomers ◽  
Ligand Modification ◽  
Fe Complexes ◽  
Ir Spectroscopic

6 Fe complexes of the type [Fe(X-bdt)(PR2NPh2)(CO)] were prepared and the possibility to tune their electronic properties by ligand modification was demonstrated. IR spectroscopic and computational studies suggest that the compounds exist as a mixture of isomers in solution.

scholarly journals CHIMs are versatile cholesterol analogs mimicking and visualizing cholesterol behavior in lipid bilayers and cells

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Anna L. L. Matos ◽  
Fabian Keller ◽  
Tristan Wegner ◽  
Carla Elizabeth Cadena del Castillo ◽  
David Grill ◽  
...  
Keyword(s):  
Lipid Bilayers ◽  
Membrane Trafficking ◽  
Structural Integrity ◽  
Phospholipid Bilayers ◽  
Live Cells ◽  
Computational Studies ◽  
Biologically Relevant ◽  
Cellular Processes ◽  
Limited Applicability ◽  
And Function

AbstractCholesterol is an essential component of cellular membranes regulating the structural integrity and fluidity of biological bilayers and cellular processes such as signal transduction and membrane trafficking. However, tools to investigate the role and dynamics of cholesterol in live cells are still scarce and often show limited applicability. To address this, we previously developed a class of imidazolium-based cholesterol analogs, CHIMs. Here we confirm that CHIM membrane integration characteristics largely mimic those of cholesterol. Computational studies in simulated phospholipid bilayers and biophysical analyses of model membranes reveal that in biologically relevant systems CHIMs behave similarly to natural cholesterol. Importantly, the analogs can functionally replace cholesterol in membranes, can be readily labeled by click chemistry and follow trafficking pathways of cholesterol in live cells. Thus, CHIMs represent chemically versatile cholesterol analogs that can serve as a flexible toolbox to study cholesterol behavior and function in live cells and organisms.

scholarly journals Photochemical Carbene Transfer Reactions of Aryl/Aryl Diazoalkanes – Experiment and Theory

2020 ◽  
Author(s):  
Sripati Jana ◽  
Chao Pei ◽  
Claire Empel ◽  
Rene Koenigs
Keyword(s):  
Electronic Properties ◽  
Organic Synthesis ◽  
Spin State ◽  
Strong Influence ◽  
Transfer Reaction ◽  
Transfer Reactions ◽  
Computational Studies ◽  
Triplet Energy ◽  
Energy Gaps ◽  
Carbene Transfer

The photochemical carbene transfer reaction is a timely strategy in organic synthesis and generally proceeds via singlet carbene intermediates. In this combined experimental and computational studies, we show that the photolysis reaction of diaryl diazoalkanes gives access to both singlet and triplet diarylcarbene intermediates. The electronic properties of substituents of the aryl substituents show a strong influence on the electronic properties of the carbene intermediate and result in significantly reduced singlet triplet energy gaps. Depending on the spin state and electronic properties of the carbene intermediate, the reaction with alkynes provides access towards chemoselective cyclopropenation, cascade, or C-H functionalization reactions.

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