scholarly journals SN2 and SN2′ reaction dynamics of cyclopropenyl chloride with halide ion — A direct ab initio molecular dynamics (MD) study

2005 ◽  
Vol 83 (9) ◽  
pp. 1597-1605 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Ab Initio ◽  
Gas Phase ◽  
Reaction Channel ◽  
Ab Initio Molecular Dynamics ◽  
Methylene Carbon ◽  
Methylene Carbon Atom ◽  
Halogen Exchange ◽  
Collision Angle

Direct ab initio molecular dynamics (MD) calculations have been carried out for the reaction of cyclopropenyl chloride with halide ion (F–) (F– + (CH)3Cl → F(CH)3 + Cl–) in gas phase. Both SN2 and SN2′ channels were found as product channels. These channels are strongly dependent on the collision angle of F– to the target (CH)3Cl molecule. The collision at one of the carbon atoms of the C=C double bond leads to the SN2′ reaction channel; whereas the collision at the methylene carbon atom leads to the SN2 reaction channel. The reactions proceed via a direct mechanism without long-lived complexes. The reaction mechanism is discussed on the basis of the theoretical results.Key words: SN2 reaction, direct ab initio molecular dynamics, halogen exchange, reaction mechanism.

scholarly journals Ab initio molecular dynamics study of the interaction of plutonium with oxygen in the gas phase

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36038-36047
Author(s):  
QingQing Wang ◽  
WenLang Luo ◽  
XiaoLi Wang ◽  
Tao Gao
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Molecular Dynamics ◽  
Surface Corrosion

There are two kinds of plutonium surface corrosion, one of which is oxidation between plutonium and oxygen or oxygen compounds.

scholarly journals Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase

Micromachines ◽  
2021 ◽  
Vol 12 (10) ◽  
pp. 1212
Author(s):  
Pouya Partovi-Azar ◽  
Thomas Kühne
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Raman Spectra ◽  
Predictive Power ◽  
Ab Initio Molecular Dynamics ◽  
Spatial Spread ◽  
Wannier Functions ◽  
Different Types ◽  
Cross Correlations

We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks.

Water OH Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study

ChemPhysChem ◽  
2014 ◽  
Vol 15 (14) ◽  
pp. 3078-3088 ◽  
Author(s):  
Peng Li ◽  
Wenxia Niu ◽  
Tao Gao ◽  
Hongyan Wang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Bond Activation ◽  
Ab Initio Molecular Dynamics

Ab Initio Molecular Dynamics Study of Plutonium (IV) Solvation

2012 ◽  
Vol 1475 ◽  
Author(s):  
Ian Kirker ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Gas Phase ◽  
Conclusive Evidence ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Simulated Environment ◽  
Water Hydrolysis ◽  
Simulation Time

ABSTRACTGas phase-optimized structures are used to assemble an ab initio molecular dynamics simulation of plutonium (IV) solvated in water. Hydrolysis is observed, and results are compared to experimental EXAFS data.While simulation time is insufficient to be conclusive, evidence suggests that the 7-coordinate singly-hydrolysed complex, [Pu (OH) (OH2)6]3+, is most stable in our simulated environment. Energetic differences between the gas-phase optimised structure and the prevalent dynamic simulation structure are shown to be relatively small.

scholarly journals Does Thermal Breathing Affect Collision Cross Sections of Gas-Phase Peptide Ions? An Ab Initio Molecular Dynamics Study

2016 ◽  
Vol 7 (14) ◽  
pp. 2765-2771 ◽  
Author(s):  
Robert Pepin ◽  
Alessio Petrone ◽  
Kenneth J. Laszlo ◽  
Matthew F. Bush ◽  
Xiaosong Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Cross Sections ◽  
Ab Initio Molecular Dynamics ◽  
Peptide Ions ◽  
Collision Cross Sections

Ab Initio Molecular Dynamics Study of the Reaction of U+and U2+with H2O in the Gas Phase: Direct Classical Trajectory Calculations

2013 ◽  
Vol 117 (18) ◽  
pp. 3761-3770 ◽  
Author(s):  
Peng Li ◽  
Wenxia Niu ◽  
Xiaofeng Tian ◽  
Tao Gao ◽  
Hongyan Wang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Trajectory Calculations

Ab Initio Molecular Dynamics Study of Heterogeneous Oxidation of Graphite by Means of Gas-Phase Nitric Acid§

2006 ◽  
Vol 110 (8) ◽  
pp. 3477-3484 ◽  
Author(s):  
Antonio Rodríguez-Fortea ◽  
Marcella Iannuzzi ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Molecular Dynamics ◽  
Heterogeneous Oxidation
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