scholarly journals Molecular Doping Directed by a Neutral Radical

2021 ◽  
Author(s):  
Jian Liu ◽  
Bas Van der Zee ◽  
Diego R. Villava ◽  
Gang Ye ◽  
Simon Kahmann ◽  
...  
Keyword(s):  
Neutral Radical ◽  
Molecular Doping

Hydrostibination of Alkynes: A Radical Mechanism

2020 ◽  
Author(s):  
Josh MacMillan ◽  
Katherine Marczenko ◽  
Erin Johnson ◽  
Saurabh Chitnis
Keyword(s):  
Density Functional ◽  
Activation Barrier ◽  
Closed Shell ◽  
Reaction Rates ◽  
Radical Mechanism ◽  
Neutral Radical ◽  
Kinetic Isotope ◽  
Rate Limiting Step ◽  
Ionic Mechanisms ◽  
Terminal Acetylenes

The addition of Sb-H bonds to alkynes was reported recently as a new hydroelementation reaction that exclusively yields anti-Markovnikov <i>Z</i>-olefins from terminal acetylenes. We examine four possible mechanisms that are consistent with the observed stereochemical and regiochemical outcomes. A comprehensive analysis of solvent, substituent, isotope, additive, and temperature effects on hydrostibination reaction rates definitively refutes three ionic mechanisms involving closed-shell charged intermediates. Instead the data support a fourth pathway featuring neutral radical Sb<sup>II</sup> and Sb<sup>III</sup> intermediates. Density Functional Theory (DFT) calculations are consistent this model, predicting an activation barrier that is within 1 kcal mol<sup>-1</sup> of the experimental value (Eyring analysis) and a rate limiting step that is congruent with experimental kinetic isotope effect. We therefore conclude that hydrostibination of arylacetylenes is initiated by the generation of stibinyl radicals, which then participate in a cycle featuring Sb<sup>II</sup> and Sb<sup>III</sup> intermediates to yield the observed <i>Z</i>-olefins as products. This mechanistic understanding will enable rational evolution of hydrostibination as a methodology for accessing challenging products such as <i>E</i>-olefins.

scholarly journals Study of the Molecule Adsorption Process during the Molecular Doping

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1899
Author(s):  
Mattia Pizzone ◽  
Maria Grazia Grimaldi ◽  
Antonino La La Magna ◽  
Neda Rahmani ◽  
Silvia Scalese ◽  
...  
Keyword(s):  
Density Functional ◽  
Electrical Characterization ◽  
Molecular Surface ◽  
Doping Profile ◽  
Electrical Measurements ◽  
Self Assembled Monolayer ◽  
Depth Study ◽  
Molecular Doping ◽  
Dopant Atoms ◽  
Molecular Layers

Molecular Doping (MD) involves the deposition of molecules, containing the dopant atoms and dissolved in liquid solutions, over the surface of a semiconductor before the drive-in step. The control on the characteristics of the final doped samples resides on the in-depth study of the molecule behaviour once deposited. It is already known that the molecules form a self-assembled monolayer over the surface of the sample, but little is known about the role and behaviour of possible multiple layers that could be deposited on it after extended deposition times. In this work, we investigate the molecular surface coverage over time of diethyl-propyl phosphonate on silicon, by employing high-resolution morphological and electrical characterization, and examine the effects of the post-deposition surface treatments on it. We present these data together with density functional theory simulations of the molecules–substrate system and electrical measurements of the doped samples. The results allow us to recognise a difference in the bonding types involved in the formation of the molecular layers and how these influence the final doping profile of the samples. This will improve the control on the electrical properties of MD-based devices, allowing for a finer tuning of their performance.

A novel organic neutral radical system: topological effects in oxophenalenoxyls

Polyhedron ◽  
2003 ◽  
Vol 22 (14-17) ◽  
pp. 2205-2208 ◽  
Author(s):  
Yasushi Morita ◽  
Junya Kawai ◽  
Shinsuke Nishida ◽  
Kozo Fukui ◽  
Shigeaki Nakazawa ◽  
...  
Keyword(s):  
Neutral Radical

The radiolysis of n -propanol glass containing naphthalene or diphenyl

1971 ◽  
Vol 325 (1560) ◽  
pp. 23-33 ◽  
Keyword(s):  
Rate Constant ◽  
Second Order ◽  
Neutral Radical

γ -irradiation of glassy solutions of naphthalene (Naph) or diphenyl ( ɸ 2 ) in n -propanol at 77 K produces both the anion of the solute and a neutral radical Naph.H or ɸ 2 H. At 79 K the reaction Naph - + EtCH 2 OH → Naph.H + EtCH 2 O - is slow but ɸ 2 - is stable reacting rapidly with the solvent only at temperatures > 90 K. These reactions can be accelerated by light which, as experiments with two-solute systems show, causes photodetachment of electrons from the anions and their capture by the second solute. The decay of Naph.H at 110 to 125 K measured at λ max = 332 nm is second-order and the rate constant is given by k = 10 (13.0±1) exp ((11.3±0.8kJ mol -1 ) / ( R ( T - 72))) mol -1 l s -1 .

Radical Cation and Neutral Radical of Aza-thia[7]helicene with SOMO–HOMO Energy Level Inversion

2016 ◽  
Vol 138 (23) ◽  
pp. 7298-7304 ◽  
Author(s):  
Ying Wang ◽  
Hui Zhang ◽  
Maren Pink ◽  
Arnon Olankitwanit ◽  
Suchada Rajca ◽  
...  
Keyword(s):  
Energy Level ◽  
Radical Cation ◽  
Homo Energy ◽  
Neutral Radical ◽  
Level Inversion ◽  
Homo Energy Level

scholarly journals Effects of Strain and Electric Field on Molecular Doping in MoSSe

ACS Omega ◽  
2021 ◽  
Author(s):  
Jincheng Zeng ◽  
Gang Liu ◽  
Yu Han ◽  
Wenwei Luo ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Electric Field ◽  
Molecular Doping

Understanding the driving force for solution molecular doping

2021 ◽  
Author(s):  
Adam J. Moule ◽  
Tucker L. Murrey ◽  
Ian E. Jacobs ◽  
Zaira I. Bedolla-Valdez ◽  
Jan Saska ◽  
...  
Keyword(s):  
Driving Force ◽  
Molecular Doping
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