Phosphate Monoester Hydrolysis by Trinuclear Alkaline Phosphatase; DFT Study of Transition States and Reaction Mechanism

ChemPhysChem ◽  
2014 ◽  
Vol 15 (11) ◽  
pp. 2321-2330 ◽  
Author(s):  
Shi-Lu Chen ◽  
Rong-Zhen Liao
Keyword(s):  
Alkaline Phosphatase ◽  
Reaction Mechanism ◽  
Transition States ◽  
Dft Study

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

2000 ◽  
Vol 19 (18) ◽  
pp. 3516-3526 ◽  
Author(s):  
Jorge J. Carbó ◽  
Carles Bo ◽  
Josep M. Poblet ◽  
Josep M. Moretó
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Allyl Halides

Fast and automated identification of reactions with low barriers: the decomposition of 3-hydroperoxypropanal

2021 ◽  
Vol 1 (1) ◽  
Author(s):  
Mads Koerstz ◽  
Maria H. Rasmussen ◽  
Jan H. Jensen
Keyword(s):  
Reaction Mechanism ◽  
Systematic Approach ◽  
Transition States ◽  
Semiempirical Methods ◽  
Reaction Products ◽  
Reaction Energy ◽  
Automated Identification ◽  
Reaction Discovery ◽  
Systematic Enumeration ◽  
Computational Resources

We show how fast semiempirical QM methods can be used to significantly decrease the computational expense for automated reaction mechanism discovery, using two different method for generating reaction products: graph-based systematic enumeration of all possible products and the meta-dynamics approach by Grimme (J. Chem. Theory. Comput. 2019, 15, 2847). We test the two approaches on the low-barrier reactions of 3-hydroperoxypropanal, which have been studied by a large variety of reaction discovery approaches and therefore provides a good benchmark. By using PM3 and GFN2-xTB for reaction energy and barrier screening the systematic approach identifies 64 reactions (out of 27,577 possible reactions) for DFT refinement, which in turn identifies the three reactions with lowest barriers plus a previously undiscovered reaction. With optimized hyperparameters meta-dynamics followed by PM3/GFN2-xTB-based screening identifies 15 reactions for DFT refinement, which in turn identifies the three reactions with lowest barrier. The number of DFT refinements can be further reduced to as little as six for both approaches by first verifying the transition states with GFN1-xTB. The main conclusion is that the semiempirical methods are accurate and fast enough to automatically identify promising candidates for DFT refinement for the low barrier reactions of 3-hydroperoxypropanal in about 15-30 minutes using relatively modest computational resources.

DFT Study of deNOxReactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites

2009 ◽  
Vol 113 (24) ◽  
pp. 6730-6739 ◽  
Author(s):  
Chun-Yi Sung ◽  
Randall Q. Snurr ◽  
Linda J. Broadbelt
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Dft Study

DFT Study of the 1-Octene Metathesis Reaction Mechanism with WCl6/C Catalytic System

2008 ◽  
Vol 112 (20) ◽  
pp. 4636-4643 ◽  
Author(s):  
Dilek Yüksel ◽  
Bülent Düz ◽  
Fatma Sevin
Keyword(s):  
Reaction Mechanism ◽  
Catalytic System ◽  
Dft Study ◽  
Metathesis Reaction
Sign in / Sign up

Export Citation Format

Share Document