scholarly journals Theoretical determination of the favorable mechanism of the reaction between AlX and HX (X = Br, Cl, and F)

2009 ◽  
Vol 7 (3) ◽  
pp. 328-336
Author(s):  
Mustapha Cherkaoui ◽  
Abderrahim Boutalib
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Ab Initio Method ◽  
Theoretical Determination ◽  
Insertion Product ◽  
Mechanism Of The Reaction

AbstractThe reaction mechanism between AlX and HX (X = Br, Cl, and F) have been characterized in detail using DFT as well as the ab initio method. The reaction yielding AlX3 and molecular hydrogen was calculated to be highly exothermic. The present calculations also show that the possible routes to the trihalides species start more favorable with the primary insertion product AlX2H than with the biadduct AlX(HX)2 one.

scholarly journals Theoretical Determination of the Dissociation Energy of Molecular Hydrogen

2009 ◽  
Vol 5 (11) ◽  
pp. 3039-3048 ◽  
Author(s):  
Konrad Piszczatowski ◽  
Grzegorz Łach ◽  
Michal Przybytek ◽  
Jacek Komasa ◽  
Krzysztof Pachucki ◽  
...  
Keyword(s):  
Dissociation Energy ◽  
Molecular Hydrogen ◽  
Theoretical Determination

Theoretical determination of the aquation reaction mechanism of cyclometalated benzimidazole Ru(II) and Ir(III) anticancer complexes

2018 ◽  
Vol 470 ◽  
pp. 325-330 ◽  
Author(s):  
Fortuna Ponte ◽  
Ida Ritacco ◽  
Gloria Mazzone ◽  
Nino Russo ◽  
Emilia Sicilia
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Determination ◽  
Anticancer Complexes

scholarly journals ab initio Method on the Mechanism of Acetalization of 2-Methoxybenzaldehyde Using Halogen Acid Catalysts

2019 ◽  
Vol 31 (5) ◽  
pp. 982-986 ◽  
Author(s):  
Muhammad Yusuf ◽  
Dahniar ◽  
Destria Roza ◽  
Marini Damanik
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Approximate Calculation ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Acid Catalysts ◽  
Ab Initio Method ◽  
Neighbour Atom ◽  
Computational Calculation ◽  
Halogen Acid

ab initio method used on the mechanism of acetalization of 2-methoxybenzaldehyde. ab initio method is a quantum mechanical approximate calculation and derived directly only from theoretical principles. All geometry optimizations were performed using 3-21G and 6-31G* basis set with Hyperchem 8.0 software (windows version). The aim of this study was to focus on the study of the mechanism of acetalization of 2-methoxybenzaldehyde using hydrochloric acid as catalysts. The computational calculation not only provided possible reaction steps but also provided possible energy change in each step of the reaction mechanism of acetalization of 2-methoxybenzaldehyde. The result showed that 2-methoxybenzaldehyde (0 kJ/mol) has the lowest energy and electronegativity compared to acetal product (-17.43 kJ/mol) and a labile hemiacetal (448.33 kJ/mol) due to its stability and the influence of neighbour atom.

scholarly journals Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts

Inorganics ◽  
2019 ◽  
Vol 7 (6) ◽  
pp. 73 ◽  
Author(s):  
Mauro Schilling ◽  
Sandra Luber
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Transition Metal ◽  
Ab Initio ◽  
Water Oxidation ◽  
Ab Initio Molecular Dynamics ◽  
Oxidation Catalysts ◽  
Dynamics Simulations ◽  
Further Development

The p K a values are important for the in-depth elucidation of catalytic processes, the computational determination of which has been challenging. The first simulation protocols employing ab initio molecular dynamics simulations to calculate p K a values appeared almost two decades ago. Since then several slightly different methods have been proposed. We compare the performance of various evaluation methods in order to determine the most reliable protocol when it comes to simulate p K a values of transition metal-based complexes, such as the here investigated Ru-based water oxidation catalysts. The latter are of high interest for sustainable solar-light driven water splitting, and understanding of the underlying reaction mechanism is crucial for their further development.

Einfache lokalisierte Orbitale für die Moleküle CH4, NH3 und H2O / Simple Localized Orbitals For The Molecules CH4, NH3 und H2O

1972 ◽  
Vol 27 (6) ◽  
pp. 1004-1011
Author(s):  
J. Krell ◽  
Ch. Zuhrt ◽  
L. Zülicke
Keyword(s):  
Ab Initio ◽  
Basis Functions ◽  
Localized Orbitals ◽  
Theoretical Determination ◽  
Present Experience ◽  
Lone Pairs ◽  
Conformational Energies

Abstract Results of ab-initio bond-orbital calculations for the molecules CH4, NH3 and H2O are reported. The orthonormal localized orbitals for inner shells, lone pairs and bonds are compared with the corresponding localized SCF orbitals and discussed with respect to their dependence upon the basis functions and the hybridization as well as to their transferability. According to present experience, application of the bond-orbital approach in the theoretical determination of conformational energies is particularly promising.

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys

$\mathit{Ab\!-\!initio}$ Determination of Magnetic Interface Coupling Constants for Magnetic Multilayers

1997 ◽  
Vol 7 (11) ◽  
pp. 1299-1304 ◽  
Author(s):  
P. Weinberger ◽  
C. Sommers ◽  
U. Pustogowa ◽  
L. Szunyogh ◽  
B. Újfalussy
Keyword(s):  
Ab Initio ◽  
Magnetic Multilayers ◽  
Coupling Constants ◽  
Interface Coupling
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