Reaction between Thiouracil derivatives and Chloroasetic acid in gas and soluble phases:A theoretical study
Journal Title: International Journal of new Chemistry - Year 2019, Vol 6, Issue 3
Abstract
Thiouracilis a historically relevant anti-thyroid preparation. Because of its structure you can find it in various chemical reactions differently. In this study, the reaction of Thiouracil with Chloroacetic acid and the formation of their additive products has been investigated. This reaction is aconcerted process, and it has not been determined yet by exhaustive mechanisms. From the potential energy profile, two possible mechanisms as well as two NH bonds dissociations are examined. Density Functional Theory (DFT) was used to compare these mechanisms. Calculation results for comparing these two pass ways were indicated byB3LYP/6-311g (d,p) levels of theory. The activation energies to 2-(6-oxo-1,6-dihydropyrimidin-2-ylthio) acetic acid and 2-(4-oxo-1,4-dihydropyrimidin-2-ylthio) acetic acid formation were obtained 55.78 and 72.9 kcal.mol-1, respectively. These calculations were also carried out for ethyl and methyl Thiouracil derivatives. The calculation results indicate that removal of hydrogen from nitrogen to sulfur group at the ortho position is more favorable
Authors and Affiliations
Aram Ghaempanah; Mahdi Babaie; Nader Mosavari
Keywords
Related Articles
- EP ID EP46233
- DOI https://dx.doi.org/10.22034/ijnc.2019.108651.1052
- Views 280
- Downloads 0
The AIM, NBO thermodynamic, and quantum study of the interaction nitramide molecule with pristine, B, As and B&As doped of AlNNTs
In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From opt...
Effect of support nature on performance and kinetics of nickel nanoparticles in toluene hydrogenation
The kinetics of toluene hydrogenation over Ni-supported catalysts with various supports was investigated under the wide range of conditions as 130 to 210 °C reaction temperature, 2.6×10-5 to 5.9×10-5 atm partial pressure...
Investigating the Effect of Changes of Halogenated Compounds on the Aromaticity Flow (NICS) of Composite Rings 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2,3-: d [d-5,6 dipyrimidine -2, 4, 6 and 8 tetron
In the combination of 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2, 3, d, d, 5, 6 dipyrimidine -2, 4, 6, and 8 tetron, there are 4 rings, respectively, ring that is attached to the halogen ring A and, respectively, a...
Investigation of dibromo and N-bromoacetyl derivatives of [b] carbazole-synthesis and antibacterial evaluation
The synthesis, structure and biological activity of carbazole compounds has been long focus of research interests in the field of medicinal chemistry. 5,8-dibromo-5,6-dihydro(3,2-a)carbazole A have prepared in good yield...
Computational Investigation of the Efference of Different Fullerenes on Aktogen High Energy
In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric...