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

Interactions between europium and terbium ions and products of starch thermal decomposition: Spectroscopic and quantum chemical study

Polyhedron ◽  
2018 ◽  
Vol 156 ◽  
pp. 150-154
Author(s):  
D.N. Dzharlagasova ◽  
A.R. Khokhlova ◽  
T.V. Zakharova ◽  
M.V. Pozharov
Keyword(s):  
Thermal Decomposition ◽  
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.

Quantum Chemical Study of the Thermal Decomposition ofo-Quinone Methide (6-Methylene-2,4-cyclohexadien-1-one)

2007 ◽  
Vol 111 (32) ◽  
pp. 7987-7994 ◽  
Author(s):  
Gabriel da Silva ◽  
Joseph W. Bozzelli
Keyword(s):  
Thermal Decomposition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Quinone Methide

scholarly journals Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study

2015 ◽  
Vol 26 (5-6) ◽  
pp. 1603-1610 ◽  
Author(s):  
Tibor Pasinszki ◽  
Dániel Dzsotján ◽  
Gábor Vass ◽  
Jean-Claude Guillemin
Keyword(s):  
Thermal Decomposition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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