scholarly journals A computational study of the gas-phase pyruvic acid decomposition: Potential energy surfaces, temporal dependence, and rates

AIP Advances ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 015243
Author(s):  
Michael Dave P. Barquilla ◽  
Maricris L. Mayes
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Pyruvic Acid ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Acid Decomposition ◽  
Temporal Dependence ◽  
Energy Surfaces ◽  
Decomposition Potential

scholarly journals Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

ChemInform Abstract: Synthesis of β-Lactams from Fluoroketenes and Imines: Ab initio Potential Energy Surfaces in Gas Phase and in Solution.

ChemInform ◽  
2010 ◽  
Vol 27 (40) ◽  
pp. no-no
Author(s):  
R. LOPEZ ◽  
M. F. RUIZ-LOPEZ ◽  
D. RINALDI ◽  
J. A. SORDO ◽  
T. L. SORDO
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

THEORETICAL INVESTIGATION ON THE INSERTION REACTIONS OF THE GERMYLENOIDH2GeLiFWITHRH(R=Cl,SH,PH2)

2013 ◽  
Vol 12 (03) ◽  
pp. 1350003 ◽  
Author(s):  
BING-FEI YAN ◽  
WEN-ZUO LI ◽  
YU-WEI PEI ◽  
QING-ZHONG LI ◽  
JIAN-BO CHENG
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Insertion Reaction ◽  
Insertion Reactions ◽  
Reaction Energies ◽  
Energy Surfaces ◽  
First Time ◽  
Calculated Potential Energy

The insertion reactions of the germylenoid H2GeLiF with RH (R = Cl, SH , PH2) were studied for the first time by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G (d,p) level of theory. The calculated results indicated that the mechanisms of the insertion reactions of H2GeLiF with HCl , H2S , and PH3are identical to each other. The QCISD/6-311++G(d,p)//B3LYP/6-311+G(d,p) calculated potential energy barriers of the three reactions are 81.80, 123.39 and 205.56 kJ/mol, and the reaction energies for the three reactions are -58.74, -33.51 and -13.35 kJ/mol, respectively. Under the same situation, the insertion reactions should occur easily in the following order H–Cl > H–SH > H–PH2. The insertion reaction in THF solution is easier than in gas phase.

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