First-Principles Quantum Chemical Study of Thermal Decomposition Routes for the Cationic Catalyst L2TiMe+

2004 ◽  
Vol 23 (24) ◽  
pp. 5737-5743 ◽  
Author(s):  
Tebikie Wondimagegn ◽  
Kumar Vanka ◽  
Zhitao Xu ◽  
Tom Ziegler
Keyword(s):  
Thermal Decomposition ◽  
First Principles ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Thermal decomposition of furans with oxygenated substituents: A combined experimental and quantum chemical study

2020 ◽  
Author(s):  
Florence H. Vermeire ◽  
Jiuzhong Yang ◽  
Chuangchuang Cao ◽  
Zhongkai Liu ◽  
Guy B. Marin ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

QUANTUM CHEMICAL STUDY ON THERMAL DECOMPOSITION MECHANISM OF CALCIUM CARBONATE

2013 ◽  
Vol 12 (06) ◽  
pp. 1350049 ◽  
Author(s):  
ZHEN ZHAO ◽  
DI WANG ◽  
QI WANG ◽  
ZHI LI ◽  
ZHIGANG FANG
Keyword(s):  
Thermal Decomposition ◽  
Calcium Carbonate ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Thermal Decomposition Mechanism ◽  
Theoretical Studies ◽  
Chemical Calculation ◽  
Metal Carbonates

A detailed quantum chemical calculation is performed at the MP2(full)/6-311G* level to explore the mechanism of calcium carbonate thermal decomposition. Four microscopic pathways are identified. The rate constants of rate-determining steps in four pathways are calculated over a temperature range 298–1200 K. The calculating results show that only path A (R( CaCO 3) → IM 1 → P( CaO + CO 2)) and path B (R( CaCO 3) → IM B1 → IM B2 → P( CaO + CO 2) have contributions to the CaCO 3 thermal decomposition, and path A may be more favorable than path B. The present theoretical studies may provide useful information in understanding reaction mechanism of metal carbonates at the molecular level.

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