Theoretical Study of the Potential Energy Profile of the HBr+ + CO2 → HOCO+ + Br· Reaction

2019 ◽  
Vol 123 (45) ◽  
pp. 9791-9799 ◽  
Author(s):  
Alyson Shoji ◽  
David Schanzenbach ◽  
Ron Merrill ◽  
Jiaxu Zhang ◽  
Li Yang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Theoretical Study ◽  
Energy Profile ◽  
Potential Energy Profile

scholarly journals An ab initio study of the mechanism of formation of a silicic bis-heterocyclic compound from silylenesilylene (H2Si=Si:) and ethene

2012 ◽  
Vol 77 (1) ◽  
pp. 75-81
Author(s):  
Xiuhui Lu ◽  
Leyi Shi ◽  
Yongqing Li ◽  
Zhina Wang
Keyword(s):  
Potential Energy ◽  
Heterocyclic Compound ◽  
Singlet State ◽  
Reaction Pathway ◽  
Cycloaddition Reaction ◽  
Membered Ring ◽  
Energy Profile ◽  
Ab Initio Study ◽  
Mechanism Of Formation ◽  
Potential Energy Profile

The mechanism of the cycloaddition reaction of the formation of a silicic bis-heterocyclic compound between singlet state silylenesilylene (H2Si=Si:) and ethene wasi investigated by the CCSD(T)//MP2/6-31G* method. From the potential energy profile, it can be predicted that the reaction has one dominant reaction pathway. The presented rule of the dominant reaction pathway is that the [2+2] cycloaddition effect of the two reactants leads to the formation of a four-membered ring silylene (INT1). When the four-membered ring silylene (INT1) interacts with ethene, due to sp3 hybridization of the Si: atom in four-membered ring silylene (INT1), the four-membered ring silylene (INT1) further combines with ethene to form a silicic bis-heterocyclic compound (P2).

Conformational behavior and potential energy profile of gaseous histidine

2010 ◽  
Vol 960 (1-3) ◽  
pp. 73-85 ◽  
Author(s):  
Zahra Aliakbar Tehrani ◽  
Elham Tavasoli ◽  
Alireza Fattahi
Keyword(s):  
Potential Energy ◽  
Conformational Behavior ◽  
Energy Profile ◽  
Potential Energy Profile

Potential energy profile of colloidal nanoparticles in optical confinement

2013 ◽  
Vol 38 (20) ◽  
pp. 3995 ◽  
Author(s):  
Jinxin Fu ◽  
Qiwen Zhan ◽  
Min Yao Lim ◽  
Zhiyuan Li ◽  
H. Daniel Ou-Yang
Keyword(s):  
Potential Energy ◽  
Colloidal Nanoparticles ◽  
Energy Profile ◽  
Optical Confinement ◽  
Potential Energy Profile

A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5

2000 ◽  
Vol 658 ◽  
Author(s):  
M.E. Franke ◽  
M. Sierka ◽  
J. Sauer ◽  
U. Simon
Keyword(s):  
Activation Energy ◽  
Quantum Mechanics ◽  
Potential Energy ◽  
Interatomic Potential ◽  
Computational Study ◽  
Translational Motion ◽  
Energy Profile ◽  
Potential Energy Profile ◽  
Transition Structures ◽  
Deprotonation Energy

ABSTRACTThe potential energy profile for proton translational motions between two neighboring Alsites in zeolite H-ZSM-5 is calculated by a combined quantum mechanics-interatomic potential function approach. Thepotential energies of the six stable intermediate proton positions and the five transition structures along this path show an almost symmetrical trend reaching the maximum in the middle between these sites. Therefore, the maximum barrier will decrease with decreasing SiO2/Al2O3 ratio of thezeolite. For the SiO2/Al2O3 ratio examined (190) an activation energy of∼ 210 kJ/mol is calculated. This is much lower than the energy of deprotonation, about 1300 kJ/mol. The deprotonation energy of an Al-OH-Si bridge is obviously partially compensated by the proton affinity of the Si-O-Si bridges.

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