scholarly journals Theoretical study on the reaction mechanism of the thermal cis–trans isomerization of fluorine-substituted azobenzene derivatives

RSC Advances ◽  
2018 ◽  
Vol 8 (21) ◽  
pp. 11580-11588 ◽  
Author(s):  
Xiao-Mei Liu ◽  
Xing-Yi Jin ◽  
Zhi-Xiang Zhang ◽  
Jian Wang ◽  
Fu-Quan Bai
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Thermal Isomerization ◽  
Trans Isomerization ◽  
Azobenzene Derivatives

Quantum chemical calculations of a set of valid photoswitches of azobenzene compounds, with the aim of describing their thermal isomerization.

Theoretical study on the reaction mechanism of OH radical with Z(E)-CF3CHCHF

2019 ◽  
Vol 21 (3) ◽  
pp. 1367-1374 ◽  
Author(s):  
Chao Xu ◽  
Chaoyang Wang ◽  
Bo Li ◽  
Linping Hu ◽  
Feng Long Gu
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Oh Radical ◽  
Transformation Mechanism ◽  
Mechanism And Kinetics ◽  
Kinetics Of

The comprehensive transformation mechanism and kinetics of Z(E)-CF3CHCHF initiated by OH radicals were investigated by performing quantum chemical calculations.

scholarly journals Theoretical study on the thermal dissociation of FOX-7 promoted by NO2

2021 ◽  
Author(s):  
Shuhui Yin ◽  
Qiong Zhu ◽  
Jianyong Liu ◽  
Panwang Zhou
Keyword(s):  
Reaction Mechanism ◽  
Hot Spots ◽  
Quantum Chemical ◽  
High Performance ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Energetic Material ◽  
Thermal Dissociation ◽  
Bimolecular Reaction ◽  
Low Sensitivity

1,1-diamino-2,2-dinitroethene (FOX-7) is a novel energetic material with high performance and low sensitivity. In order to deeply understand the reaction mechanism in the initiation “hot spots” of FOX-7 and reveal the growth mechanism of these initiation “hot spots” in the explosion process, the detailed mechanisms of bimolecular reaction of NO2 and FOX-7, as well as the subsequent reactions have been investigated by the quantum chemical calculations. The mechanism of NO2 and FOX-7 bimolecular reaction and the catalytic effect of NO2 were revealed by three key dissociation paths. It is demonstrated that the NO2 molecule plays an important role in promoting the decomposition of the FOX-7 molecule, and the main exothermic pathways were the reactions between oxidizing intermediates (NO, NO2), and reducing intermediates (CO, NH3).

Structure and energetics of the anisole–Arn (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations

2015 ◽  
Vol 17 (19) ◽  
pp. 12530-12537 ◽  
Author(s):  
Federico Mazzoni ◽  
Maurizio Becucci ◽  
Jan Řezáč ◽  
Dana Nachtigallová ◽  
François Michels ◽  
...  
Keyword(s):  
High Resolution ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Threshold Ionization ◽  
Two Photon

We present a concerted experimental and theoretical study of the anisole⋯Arn complexes with n = 1–3.

Enhancing the Am3+/Cm3+ separation ability by weakening the binding affinity of N donor atoms: a comparative theoretical study of N, O combined extractants

2021 ◽  
Vol 50 (10) ◽  
pp. 3559-3567
Author(s):  
Pin-Wen Huang ◽  
Cong-Zhi Wang ◽  
Qun-Yan Wu ◽  
Jian-Hui Lan ◽  
Zhi-Fang Chai ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study

Quantum chemical calculations reveal that weakening the affinity of N donor atoms may help to enhance the ligand's Am3+/Cm3+ separation ability.

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