Theoretical Study on Imidazopyridinyl-chalcones based Dimers Mechanism of Formation Using Quantum Chemistry Methods

The thermal decomposition of organic peroxides are widely used as coagulant for organic compounds, however, its thermal hazardous characteristics have already caused serious accidents in chemical industries, which limited its application in much more strict conditions. Organic peroxides of C18H10O11 and C18H18O7 are two new candidates fitted for industrial explosive. However, as we best known there is little reports available on the geometry structure in the past decades. In this work, by means of quantum chemistry calculation, the relation of safety with molecular structure of C18H10O11 and C18H18O7 are discussed. The molecules with more activity O and the activity part more dispersedly exhibit higher stable, and the configuration has good safety. All the energy of molecule b is higher than that of molecule a. The stability of different configurations are 6a>7a>8a>9a>5a>1a>4a>3a=2a and 1b>7b>5b>6b>4b>2b>3b>8b, respectively, suggesting the structures of 6a,3a,2a,1b,8b exhibit high safety.

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Theoretical study of the mechanism of formation of 4-aminoisoxazoles. 1. Structure of 2-cyano-2-[(2-oxo-2-phenylethoxy)imino]-N-phenylacetamide in the crystal and solution

Chemistry of Heterocyclic Compounds ◽

10.1007/s10593-013-1341-y ◽

2013 ◽

Vol 49 (7) ◽

pp. 1033-1041

Author(s):

V. P. Kislyi ◽

E. B. Danilova

Keyword(s):

Theoretical Study ◽

Mechanism Of Formation

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Notice: Jing-Gang Gai, Yi Ren, Theoretical study of the gas-phase SN2 reactions of X− with CH3OY (X, Y = Cl, Br, I),International Journal of Quantum Chemistry (2006)

International Journal of Quantum Chemistry ◽

10.1002/qua.21304 ◽

2007 ◽

Vol 107 (5) ◽

pp. 1284-1284

Keyword(s):

Quantum Chemistry ◽

Gas Phase ◽

Theoretical Study ◽

Sn2 Reactions

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Quantum chemistry study on the oxidation of NO catalyzed by ZSM5 supported Mn/Co–Al/Ce

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633617500444 ◽

2017 ◽

Vol 16 (05) ◽

pp. 1750044 ◽

Cited By ~ 2

Author(s):

Zhengcheng Wen ◽

Mengmeng Du ◽

Yuan Li ◽

Zhihua Wang ◽

Jiangrong Xu ◽

...

Keyword(s):

Quantum Chemistry ◽

Catalytic Effect ◽

Catalytic Mechanism ◽

Theoretical Study ◽

No Oxidation ◽

Quantum Chemistry Calculation ◽

Detailed Mechanism ◽

Chemistry Calculation ◽

Oxidation Of No ◽

Theoretical Results

The detailed mechanism of NO oxidation catalyzed by ZSM5 supported Mn/Co–Al/Ce is investigated and revealed by Quantum Chemistry Calculation. A three-step catalytic mechanism for NO oxidation is proposed and studied. Theoretical results show that, the activate energies of reactions catalyzed by ZSM-5 supported Mn/Co (71.1[Formula: see text]kJ/mol/80.6[Formula: see text]kJ/mol) are much lower than that obtained from the direct NO oxidation. This indicates that the ZSM-5 supported Mn/Co has an obvious catalytic effect. When the active center Si is replaced by Al and Ce, the activation energies are further decreased to about 40[Formula: see text]kJ/mol. This indicates that the doping of Al and Ce can obviously improve the catalytic effect. The theoretical study illustrates that the catalysts for NO oxidation not only relate to the supported transition metal such as Co and Mn, but also highly relate to the activity centers such as Al and Ce.

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Theoretical Study on the Reaction of Et3GeCH=CH2 with Et3SiOH

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.549.301 ◽

2012 ◽

Vol 549 ◽

pp. 301-304

Author(s):

Xin Cheng Chen ◽

Xiao Yun Han ◽

Wan Yong Ma ◽

Li Gang Gai

Keyword(s):

Quantum Chemistry ◽

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Theoretical Study ◽

State Theory ◽

Arrhenius Behavior ◽

Variational Transition State Theory ◽

Temperature Range ◽

Variational Transition State

The reaction of Et3GeCH=CH2 + Et3SiOH → Et3SiO–Ge–Et3 + CH2=CH2 has been studied using quantum chemistry methods. Geometries of reactants, transition states, and products have been optimized respectively at the b3lyp/6-311+g(2d,2p) level. The rate constants were evaluated using canonical variational transition state theory (CVT) and canonical variational transition state theory with small-curvaturetunneling contributions (CVT/SCT) over the temperature range of 200-3500K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior, and a three-parameter rate-temperature formula has been fitted as follows: k(T)=1.43×10-38T 5.41exp(-13200/T) (in units of cm3 molecule-1s-1).

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