scholarly journals Mechanistic studies and radiofluorination of structurally diverse pharmaceuticals with spirocyclic iodonium(iii) ylides

2016 ◽  
Vol 7 (7) ◽  
pp. 4407-4417 ◽  
Author(s):  
Benjamin H. Rotstein ◽  
Lu Wang ◽  
Richard Y. Liu ◽  
Jon Patteson ◽  
Eugene E. Kwan ◽  
...  
Keyword(s):  
Theoretical Studies ◽  
Mechanistic Studies ◽  
New Class ◽  
Sterically Hindered ◽  
Insight Into

Theoretical studies provide insight into radiofluorination of non-activated electron-rich and sterically hindered 18F-arenes using a new class of adamantyl-based spirocyclic iodonium(iii) ylide precursors.

Hydridosilylamido complexes of Ta and Mo isolobal with Berry's zirconocenes: syntheses, β-Si–H agostic interactions, catalytic hydrosilylation, and insight into mechanism

2016 ◽  
Vol 45 (6) ◽  
pp. 2554-2561 ◽  
Author(s):  
Nicolas A. McLeod ◽  
Lyudmila G. Kuzmina ◽  
Ilia Korobkov ◽  
Judith A. K. Howard ◽  
Georgii I. Nikonov
Keyword(s):  
Resting State ◽  
Mechanistic Studies ◽  
Catalytic Hydrosilylation ◽  
Insight Into

The β-SiH agostic complex (ArN)2Mo{η3-N(tBu)SiMe2–H}H is a pre-catalyst for hydrosilylation of carbonyls. Mechanistic studies revealed a non-hydride mechanism, with the benzoxy complex 8 being the resting state.

scholarly journals Cu/Pd-catalyzed borocarbonylative trifunctionalization of alkynes and allenes: synthesis of β-geminal-diboryl ketones

2021 ◽  
Author(s):  
Yang Yuan ◽  
Fu-Peng Wu ◽  
Anke Spannenberg ◽  
Xiao-Feng Wu
Keyword(s):  
Organic Synthesis ◽  
Functional Group ◽  
Building Blocks ◽  
Mechanistic Studies ◽  
Efficient Strategy ◽  
New Class ◽  
Reaction Proceeds

AbstractFunctionalized bisboryl compounds have recently emerged as a new class of synthetically useful building blocks in organic synthesis. Herein, we report an efficient strategy to synthesize β-geminal-diboryl ketones enabled by a Cu/Pd-catalyzed borocarbonylative trifunctionalization of readily available alkynes and allenes. This reaction promises to be a useful method for the synthesis of functionalized β-geminal-diboryl ketones with broad functional group tolerance. Mechanistic studies suggest that the reaction proceeds through borocarbonylation/hydroboration cascade of both alkynes and allenes.

scholarly journals Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

2021 ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Godwill Mbiti Kanyolo ◽  
Titus Masese
Keyword(s):  
Performance Enhancement ◽  
Interatomic Potential ◽  
Theoretical Studies ◽  
Layered Oxides ◽  
Ionic Radii ◽  
Diffusion Channel ◽  
Exponential Increase ◽  
Potential Parameters ◽  
Insight Into

<b>Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a refined set of inter-atomic potential parameters of <i>A</i><sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> (where <i>A</i> = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the interatomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger interlayer distances. The simulations further demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> and Na<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub> relative to Li<sub>2</sub>Ni<sub>2</sub>TeO<sub>6</sub>. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we explicitly study the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.</b><br>

scholarly journals Mechanistic studies on the N-alkylation of amines with alcohols catalysed by iridium(i) complexes with functionalised N-heterocyclic carbene ligands

2018 ◽  
Vol 8 (9) ◽  
pp. 2381-2393 ◽  
Author(s):  
M. Victoria Jiménez ◽  
Javier Fernández-Tornos ◽  
Miguel González-Lainez ◽  
Beatriz Sánchez-Page ◽  
F. Javier Modrego ◽  
...  
Keyword(s):  
Bond Formation ◽  
Theoretical Studies ◽  
Mechanistic Studies ◽  
Carbene Ligands ◽  
Experimental And Theoretical Studies

Experimental and theoretical studies give support for an iridium-catalyzed C–N bond formation.

scholarly journals Arenium cation or radical cation? An insight into the cyclodehydrogenation reaction of 2-substituted binaphthyls mediated by Lewis acids

RSC Advances ◽  
2020 ◽  
Vol 10 (37) ◽  
pp. 21974-21985
Author(s):  
Patricia Camargo Solórzano ◽  
María T. Baumgartner ◽  
Marcelo Puiatti ◽  
Liliana B. Jimenez
Keyword(s):  
Radical Cation ◽  
Lewis Acid ◽  
Reaction Mechanisms ◽  
Lewis Acids ◽  
Acid Synthesis ◽  
Theoretical Studies ◽  
Insight Into

Cyclodehydrogenation reactions of 2-substituted binaphthyls induced by a Lewis acid. Synthesis and theoretical studies of the reaction mechanisms.

scholarly journals Mechanistic insight into hydroxamate transfer reaction mimicking the inhibition of zinc-containing enzymes

2020 ◽  
Vol 11 (33) ◽  
pp. 9017-9021
Author(s):  
Nam Kwon ◽  
Jong-Min Suh ◽  
Mi Hee Lim ◽  
Hajime Hirao ◽  
Jaeheung Cho
Keyword(s):  
Metal Complexes ◽  
Transfer Reaction ◽  
Theoretical Studies ◽  
Mechanistic Insight ◽  
Experimental And Theoretical Studies ◽  
Insight Into

A hydroxamate transfer reaction between metal complexes has been investigated by a combination of experimental and theoretical studies.

Epidemiology of Asthma and Influence of Ethnicity

2018 ◽  
Vol 39 (01) ◽  
pp. 003-011 ◽  
Author(s):  
Theo Moraes ◽  
Malcolm Sears ◽  
Padmaja Subbarao
Keyword(s):  
Risk Factors ◽  
Health Care ◽  
Socioeconomic Status ◽  
Asthma Prevalence ◽  
Modifiable Risk Factors ◽  
Prevalence Rates ◽  
Mechanistic Studies ◽  
The Past ◽  
Health Care Interventions ◽  
Insight Into

AbstractAsthma is a heterogeneous disorder with a complex etiology. Prevalence rates for asthma have been increasing in many countries over the past few decades. While it is unclear why this increase is occurring, the variation reported in asthma prevalence and severity associated with ethnicity offers some insight into the determinants of asthma. In this chapter, we discuss the data linking asthma to ethnicity and some of the factors that may explain this association. These include socioeconomic status, environmental exposures, the host microbiome, and genetics. A better understanding of these processes may inform future mechanistic studies and identify modifiable risk factors for targeted health care interventions.

scholarly journals R Coronae Borealis stars

2004 ◽  
Vol 193 ◽  
pp. 511-519 ◽  
Author(s):  
Ljiljana Skuljan ◽  
Peter L. Cottrell
Keyword(s):  
Variable Stars ◽  
Emission Lines ◽  
Evolutionary Status ◽  
Theoretical Studies ◽  
Evolutionary Models ◽  
Decline Phase ◽  
Significant Step ◽  
Rare Class ◽  
R Coronae Borealis Stars ◽  
Insight Into

AbstractIn the last ten years a significant step forward has been made toward a better understanding of the evolutionary status and unusual nature of the R Coronae Borealis (RCB) stars, a rare class of hydrogen-poor and carbon-rich variable stars. More detailed abundance analyses of the majority of RCB stars, and objects related to them, have become available in the last couple of years. In addition to this, recent theoretical studies of the most popular evolutionary models (“Double Degenerate” and “Final Flash”) provide a new insight into the origin of these stars. Regarding the nature of the RCB declines, more observations from the light maxima and the decline phase are now available, including more data from space. However, the characteristics of the various emission lines appearing during the RCB declines, and the nature of their emitting regions, are still not entirely understood.

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