Activation of C–H and C–C bonds of ethane by gas-phase Pt atom: Potential energy surface and reaction mechanism

2012 ◽  
Vol 994 ◽  
pp. 112-120 ◽  
Author(s):  
Fang-Ming Li ◽  
Hua-Qing Yang ◽  
Ting-Yong Ju ◽  
Xiang-Yuan Li ◽  
Chang-Wei Hu
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Atom Potential

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

2020 ◽  
Vol 22 (26) ◽  
pp. 14796-14810 ◽  
Author(s):  
C. Rangel ◽  
M. Garcia-Chamorro ◽  
J. C. Corchado ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Ethane Molecule ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Oppenheimer Approximation ◽  
Hydrogen Abstraction Reaction

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and the ethane molecule, an analytical full-dimensional potential energy surface was developed within the Born–Oppenheimer approximation.

Full-dimensional analytical potential energy surface describing the gas-phase Cl + C2H6 reaction and kinetics study of rate constants and kinetic isotope effects

2018 ◽  
Vol 20 (6) ◽  
pp. 3925-3938 ◽  
Author(s):  
Cipriano Rangel ◽  
Joaquin Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
System P ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
Oppenheimer Approximation

Within the Born–Oppenheimer approximation a full-dimensional analytical potential energy surface, PES-2017, was developed for the gas-phase hydrogen abstraction reaction between the chlorine atom and ethane, which is a nine body system.

scholarly journals The Interaction between Graphene and Oxygen Atom

Open Physics ◽  
2016 ◽  
Vol 14 (1) ◽  
pp. 690-694 ◽  
Author(s):  
Yifan Hao ◽  
Xuejun Zhao ◽  
Xuedan Song ◽  
Hongjiang Li ◽  
Xiaobing Zhu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Atom ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Function ◽  
Energy Surface ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Basis Set

AbstractBased on the density function theory (DFT) method, the interaction between the graphene and oxygen atom is simulated by the B3LYP functional with the 6-31G basis set. Due to the symmetry of graphene (C54H18, D6h), a representative patch is put forward to represent the whole graphene to simplify the description. The representative patch on the surface is considered to gain the potential energy surface (PES). By the calculation of the PES, four possible stable isomers of the C54H18-O radical can be obtained. Meanwhile, the structures and energies of the four possible stable isomers, are further investigated thermodynamically, kinetically, and chemically. According to the transition states, the possible reaction mechanism between the graphene and oxygen atom is given.

Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires

2016 ◽  
Vol 195 ◽  
pp. 237-251 ◽  
Author(s):  
Rafał Szabla ◽  
Robert W. Góra ◽  
Mikołaj Janicki ◽  
Jiří Šponer
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Energy Surface ◽  
Water Molecules ◽  
Dynamics Simulations

Photochemically created πσ* states were classified among the most prominent factors determining the ultrafast radiationless deactivation and photostability of many biomolecular building blocks. In the past two decades, the gas phase photochemistry of πσ* excitations was extensively investigated and was attributed to N–H and O–H bond fission processes. However, complete understanding of the complex photorelaxation pathways of πσ* states in the aqueous environment was very challenging, owing to the direct participation of solvent molecules in the excited-state deactivation. Here, we present non-adiabatic molecular dynamics simulations and potential energy surface calculations of the photoexcited imidazole–(H2O)5 cluster using the algebraic diagrammatic construction method to the second-order [ADC(2)]. We show that electron driven proton transfer (EDPT) along a wire of at least two water molecules may lead to the formation of a πσ*/S0 state crossing, similarly to what we suggested for 2-aminooxazole. We expand on our previous findings by direct comparison of the imidazole–(H2O)5 cluster to non-adiabatic molecular dynamics simulations of imidazole in the gas phase, which reveal that the presence of water molecules extends the overall excited-state lifetime of the chromophore. To embed the results in a biological context, we provide calculations of potential energy surface cuts for the analogous photorelaxation mechanism present in adenine, which contains an imidazole ring in its structure.

scholarly journals Potential Energy Surface (PES) Scan of Gas-Phase L-Proline

2014 ◽  
Vol 38 ◽  
pp. 26-34
Author(s):  
Anouar el Guerdaoui ◽  
Yassine el Kahoui ◽  
Malika Bourjila ◽  
Rachida Tijar ◽  
Abderrahman el Gridani
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Surface ◽  
Conformational Stability ◽  
Geometry Optimization ◽  
Basis Set ◽  
Absolute Minimum ◽  
Pes Scan

We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of the rigidity of the L-proline structure and the puckering of its pyrrolidine ring.

Bicyclo[2.1.1]hex-1-yl Cation: an Ab Initio Study of the C6H9+ Potential-Energy Surface

1993 ◽  
Vol 46 (8) ◽  
pp. 1301 ◽  
Author(s):  
CH Schiesser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Energy Surface ◽  
Molecular Orbital Theory ◽  
Extensive Investigation ◽  
Ab Initio Study ◽  
Orbital Theory

An extensive investigation of the C6H9+ potential-energy surface by ab initio molecular orbital theory is reported. Calculations at the RHF/6-31G* level of theory predict that the bicyclo[2.1.1]hex-1-yl cation (2b) rearranges to the 3-methylenecyclopentyl cation (7b) with an energy barrier of only 0.3 kJ mol-1. Inclusion of electron correlation in the calculation casts doubt on the gas-phase existence of (2b) which is predicted to rearrange without barrier at the MP2/6-31G* level of theory.

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