Acetalization of 2-Hydroxybenzaldehyde mechanism using halogen acid catalysts based on ab initio methods

2017 ◽  
Author(s):  
Muhammad Yusuf ◽  
Destria Roza ◽  
Ahmad Kamil Nasution
Keyword(s):  
Ab Initio ◽  
Acid Catalysts ◽  
Ab Initio Methods ◽  
Halogen Acid

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.

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

High-throughput and data mining with ab initio methods

2004 ◽  
Vol 16 (1) ◽  
pp. 296-301 ◽  
Author(s):  
Dane Morgan ◽  
Gerbrand Ceder ◽  
Stefano Curtarolo
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
High Throughput ◽  
Ab Initio Methods
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