Organic quantum chemistry. XXIV. Theoretical study of the stereochemistry of SE2 and SN2 reactions

1970 ◽  
Vol 92 (3) ◽  
pp. 579-583 ◽  
Author(s):  
Norman L. Allinger ◽  
Julia C. Tai ◽  
F. T. Wu
Keyword(s):  
Quantum Chemistry ◽  
Theoretical Study ◽  
Sn2 Reactions

Theoretical Study on Thermal Hazardous Properties of C18H10O11 and C18H18O7 Organic Peroxides

2013 ◽  
Vol 787 ◽  
pp. 301-305
Author(s):  
Yun Bo He ◽  
Wei Wang ◽  
Shi Xiong Wang ◽  
Xiang Jun Yang ◽  
Hong Guo
Keyword(s):  
Molecular Structure ◽  
Thermal Decomposition ◽  
Quantum Chemistry ◽  
Organic Compounds ◽  
Theoretical Study ◽  
Organic Peroxides ◽  
Quantum Chemistry Calculation ◽  
The Past ◽  
Chemistry Calculation ◽  
The Stability

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.

Ion Pair SN2 Reactions. Theoretical Study of Inversion and Retention Mechanisms

1995 ◽  
Vol 117 (11) ◽  
pp. 3253-3259 ◽  
Author(s):  
Sjoerd Harder ◽  
Andrew Streitwieser ◽  
Jeffrey T. Petty ◽  
Paul von Schleyer
Keyword(s):  
Theoretical Study ◽  
Ion Pair ◽  
Retention Mechanisms ◽  
Sn2 Reactions

ChemInform Abstract: THEORETICAL STUDY OF SN2 REACTIONS INVOLVING CATIONIC SUBSTRATES

1984 ◽  
Vol 15 (36) ◽  
Author(s):  
K. RAGHAVACHARI ◽  
J. CHANDRASEKHAR ◽  
R. C. BURNIER
Keyword(s):  
Theoretical Study ◽  
Sn2 Reactions

scholarly journals A Theoretical Study of Substituent Effects on Allylic Ion and Ion Pair SN2 Reactions.

ChemInform ◽  
2006 ◽  
Vol 37 (3) ◽  
Author(s):  
A. Streitwieser ◽  
E. G. Jayasree ◽  
S. S.-H. Leung ◽  
G. S.-C. Choy
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Ion Pair ◽  
Sn2 Reactions

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

2017 ◽  
Vol 16 (05) ◽  
pp. 1750044 ◽  
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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