Characterizing the Catalyzed Hydrolysis of β-1,4 Glycosidic Bonds Using Density Functional Theory

2013 ◽  
Vol 117 (51) ◽  
pp. 14200-14208 ◽  
Author(s):  
Kelly L. Fleming ◽  
Jim Pfaendtner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Glycosidic Bonds ◽  
Hydrolysis Of

In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation

2016 ◽  
Vol 50 (18) ◽  
pp. 10039-10046 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Frances C. Hill ◽  
Danuta Leszczynska ◽  
Manoj K. Shukla ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Alkaline Hydrolysis ◽  
In Silico ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrolysis Of

ChemInform Abstract: Density Functional Theory Study of Gas Phase Hydrolysis of Titanium Tetrachloride.

ChemInform ◽  
2010 ◽  
Vol 41 (46) ◽  
pp. no-no
Author(s):  
Ani K. John ◽  
S. Savithri ◽  
Kunduchi P. Vijayalakshmi ◽  
Cherumuttahu H. Suresh
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Titanium Tetrachloride ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrolysis Of

ChemInform Abstract: A Density Functional Theory Study of the Gas-Phase Hydrolysis of Dinitrogen Pentoxide

ChemInform ◽  
2010 ◽  
Vol 31 (3) ◽  
pp. no-no
Author(s):  
James A. Snyder ◽  
Denise Hanway ◽  
Julio Mendez ◽  
Alan J. Jamka ◽  
Fu-Ming Tao
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dinitrogen Pentoxide ◽  
Hydrolysis Of

Density Functional Theory Study of Gas Phase Hydrolysis of Titanium Tetrachloride

2010 ◽  
Vol 83 (9) ◽  
pp. 1030-1036 ◽  
Author(s):  
Ani K. John ◽  
S. Savithri ◽  
Kunduchi P. Vijayalakshmi ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Titanium Tetrachloride ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrolysis Of

scholarly journals New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study

2022 ◽  
Author(s):  
Yue Wang ◽  
Guijian Zhang ◽  
Xin Shi ◽  
Ming Deng ◽  
Lihong Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Exothermic Reaction ◽  
Transition States ◽  
Nbo Analysis ◽  
Functional Theory ◽  
Hydrolysis Mechanism ◽  
Rate Determining Step ◽  
Kinetics Of ◽  
Hydrolysis Of

Abstract Density functional theory (DFT) is used to investigate the two-step hydrolysis mechanism of CS2. By optimizing the structure of reactants, intermediates, transition states, and products, the conclusion shows that the first step of CS2 (CS2 reacts with H2O first to form COS intermediate); The second step (COS intermediate reacts with H2O to form H2S and CO2). Therefore, hydrogen migration is crucial to the mechanism of CS2 hydrolysis. In the first step of the reaction, the rate-determining step in both the single C=S path and the double C=S path has a higher barrier of 199.9 kJ/mol, but the 127.9 kJ/mol barrier in the double C=S path has a lower barrier of 142.8 kJ/mol in the single C=S path. So the double C=S path is better. Similarly, the order of the barriers for the three paths in the second reaction is C=S path < C=S path and C=O path < C=O path. So the C=S path is better. Also, to further explore the reaction of CS2 hydrolysis, the natural bond orbital (NBO) analysis of the transition states was carried out. Besides, to further explain which reaction path is better, the hydrolysis kinetics of CS2 was analyzed. It was found that the hydrolysis of CS2 was an exothermic reaction, and the increase in temperature was unfavorable to the reaction. During the hydrolysis of CS2, the six reaction paths are parallel and competitive. The results will provide a new way to study the catalytic hydrolysis of CS2.

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