scholarly journals Dissociative Attachment Studies of Halogen-containing Molecules: Problems, Applications and Challenges

1996 ◽  
Vol 49 (2) ◽  
pp. 403 ◽  
Author(s):  
PD Burrow ◽  
GA Gallup ◽  
II Fabrikant ◽  
KD Jordan
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Cross Sections ◽  
Halogen Atom ◽  
Intramolecular Electron Transfer ◽  
Dissociative Attachment ◽  
Molecular Physics ◽  
The Cross ◽  
Atomic And Molecular Physics

The dissociative attachment (DA) process appears in a surprisingly diverse number of research disciplines. Although gas phase studies have been carried out for approximately 30 years, there are no calculations of the cross sections for this process in molecules larger than diatomics. In this presentation, we review briefly the role of DA in several contexts generally unfamiliar to workers in atomic and molecular physics, and touch on some of the theoretical difficulties. We continue with a discussion of our work, both experimental and theoretical, on compounds containing a single halogen atom and conclude with results showing how the DA process can be used to study intramolecular electron transfer.

Electronic and optical properties of π-bridged perylenediimide derivatives: the role of π-bridges

2019 ◽  
Vol 7 (20) ◽  
pp. 12532-12537 ◽  
Author(s):  
Yuan Guo ◽  
Guangchao Han ◽  
Zeyi Tu ◽  
Yuanping Yi
Keyword(s):  
Electron Transfer ◽  
Optical Properties ◽  
Exchange Mechanism ◽  
Intramolecular Electron Transfer ◽  
Electronic And Optical Properties

For the π-bridged multi-PDI derivatives, intramolecular electron transfer is dictated by the super-exchange mechanism and can be greatly tuned by the π-bridge modes.

Dissociative Attachment as a Probe of the Distance Dependence of Intramolecular Electron Transfer

1995 ◽  
Vol 99 (33) ◽  
pp. 12379-12381 ◽  
Author(s):  
D. M. Pearl ◽  
P. D. Burrow ◽  
J. J. Nash ◽  
H. Morrison ◽  
D. Nachtigallova ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Intramolecular Electron Transfer ◽  
Dissociative Attachment ◽  
Distance Dependence

Role of methionine 230 in intramolecular electron transfer between the oxyferryl heme and tryptophan 191 in cytochrome c peroxidase compound II

Biochemistry ◽  
1994 ◽  
Vol 33 (29) ◽  
pp. 8678-8685 ◽  
Author(s):  
Rui-Qin Liu ◽  
Mark A. Miller ◽  
Gye Won Han ◽  
Seung Hahm ◽  
Lois Geren ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Cytochrome C ◽  
Cytochrome C Peroxidase ◽  
Intramolecular Electron Transfer ◽  
Compound Ii

scholarly journals Self-reactions in the HCl+ (DCl+) + HCl system: a state-selective investigation of the role of rotation

2015 ◽  
Vol 17 (25) ◽  
pp. 16454-16461 ◽  
Author(s):  
Till Uhlemann ◽  
Jens Wallauer ◽  
Karl-Michael Weitzel
Keyword(s):  
Cross Sections ◽  
Rotational Velocity ◽  
The Self ◽  
System A ◽  
The Cross

The cross sections for the self-reaction of state-selected HCl+ (DCl+) ions with HCl are shown to depend characteristically on the rotational velocity of the ion relative to that of the neutral.

scholarly journals FE Analyses of Hyperelastic Solids under Large Bending: The Role of the Searle Parameter and Eulerian Slenderness

Materials ◽  
2020 ◽  
Vol 13 (7) ◽  
pp. 1597
Author(s):  
Federico Oyedeji Falope ◽  
Luca Lanzoni ◽  
Angelo Marcello Tarantino
Keyword(s):  
Theoretical Model ◽  
Cross Sections ◽  
Finite Elasticity ◽  
Bending Moment ◽  
Longitudinal Axis ◽  
Theoretical Formulation ◽  
The Cross ◽  
Finite Bending ◽  
Compactness Index

A theoretical model concerning the finite bending of a prismatic hyperelastic solid has been recently proposed. Such a model provides the 3D kinematics and the stress field, taking into account the anticlastic effects arising in the transverse cross sections also. That model has been used later to extend the Elastica in the framework of finite elasticity. In the present work, Finite Element (FE) analyses of some basic structural systems subjected to finite bending have been carried out and the results have been compared with those provided by the theoretical model performed previously. In the theoretical formulation, the governing equation is the nonlinear local relationship between the bending moment and the curvature of the longitudinal axis of the bent beam. Such a relation has been provided in dimensionless form as a function of the Mooney–Rivlin constitutive constants and two kinematic dimensionless parameters termed Eulerian slenderness and compactness index of the cross section. Such parameters take relevance as they are involved in the well-known Searle parameter for bent solids. Two significant study cases have been investigated in detail. The results point out that the theoretical model leads to reliable results provided that the Eulerian slenderness and the compactness index of the cross sections do not exceed fixed threshold values.

Autoxidation catalysed by transition metal complexes. I. The coordinative mechanism for phenylmethanethiol autoxidation catalysed by Bis[dimercaptomaleonitrilato(2 -)]cobaltate(2-) [Co(mnt)2]22- in acetonitrile solution

1977 ◽  
Vol 30 (2) ◽  
pp. 305 ◽  
Author(s):  
IG Dance ◽  
RC Conrad
Keyword(s):  
Electron Transfer ◽  
Oxygen Consumption ◽  
Transition Metal Complexes ◽  
Homogeneous Catalysis ◽  
Kinetic Data ◽  
Ligand Substitution ◽  
Acetonitrile Solution ◽  
Intramolecular Electron Transfer ◽  
Catalyst Complex

The homogeneous catalysis of phenylmethanethiol autoxidation ���������������������� 2PhCH2SH+O2 → PhCH2SSCH2Ph+H2O2 by [Co(mnt)2]22- (mnt, doubly deprotonated dimercaptomaleonitrile) in acetonitrile solution buffered with excess PhMe2N and PhMe2NH+ClO4- at 18.0�C is described. Effective catalysis occurs in this medium, with catalyst complex decomposition less than 1 mole % of the turnover. Spectrophotometric and oxygen-consumption kinetic data indicate that the mechanism involves initial coordination of the thiolate to [Co(mnt)2]- to form an intermediate which then, with Bronsted acid assistance, interacts with oxygen to form a second intermediate, which dissociates to products and regenerates [Co(mnt)2]22-. It is concluded that the role of the catalyst is to sequentially coordinate and activate the reactants and facilitate intramolecular electron transfer from thiolate to oxygen, without itself undergoing reduction or oxidation or dithiolene ligand substitution.

scholarly journals Is Aromatic Nitration Spin Density Driven?

Chemistry ◽  
2021 ◽  
Vol 3 (4) ◽  
pp. 1286-1301
Author(s):  
Amedeo Capobianco ◽  
Alessandro Landi ◽  
Andrea Peluso
Keyword(s):  
Electron Transfer ◽  
Gas Phase ◽  
Radical Pair ◽  
Theoretical Data ◽  
Point Of View ◽  
Positional Selectivity ◽  
Solvent Polarization ◽  
Quantum Chemical Computations ◽  
Aromatic Nitration

The mechanism of aromatic nitration is critically reviewed with particular emphasis on the paradox of the high positional selectivity of substitution in spite of low substrate selectivity. Early quantum chemical computations in the gas phase have suggested that the retention of positional selectivity at encounter-limited rates could be ascribed to the formation of a radical pair via an electron transfer step occurring before the formation of the Wheland intermediate, but calculations which account for the effects of solvent polarization and the presence of counterion do not support that point of view. Here we report a brief survey of the available experimental and theoretical data, adding a few more computations for better clarifying the role of electron transfer for regioselectivity.

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