Article Per Year (5 Year)
p-Index From 2020 - 2025
0.408
P-Index
This Author published in this journals
All Journal Indonesian Journal of Chemical Science and Technology
Julina Indah Gewa Sitompul
Unknown Affiliation
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Materials Science & Nanotechnology

Published : 2 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 2 Documents
Search

 1 
Thermodynamic and Kinetic Study of the Reaction Mechanism of Acetylsalicylic Acid Formation Using Computational Chemistry Methods Julina Indah Gewa Sitompul; Roma Sinaga; Asep Wahyu Nugraha
Indonesian Journal of Chemical Science and Technology (IJCST) Vol. 8 No. 2 (2025): JULY 2025
Publisher : Universitas Negeri Medan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24114/ijcst.v8i2.68706

Abstract

Acetylsalicylic acid or aspirin is one of the most widely used non-steroidal anti-inflammatory drugs (NSAIDs) in medicine because of its properties as an analgesic, antipyretic, and antiplatelet. This study aims to examine the thermodynamic and kinetic aspects of the reaction mechanism of aspirin formation from salicylic acid and acetic anhydride using a computational chemistry approach. The method used to determine energy is the computational chemistry method, the theory used is metode Restricted Hartree-Fock (RHF) with a basis set of 3-21G. The calculation results show the formation of energy (ΔE) of the reaction of -1.21 kJ/mol. The magnitude of the activation energy (Ea) from the computational chemistry calculation is 7.95 kJ/mol. The structure of the intermediate was also successfully identified and visualized, supporting a two-stage reaction mechanism with the presence of a transition state
Thermodynamic and Kinetic Study on the Reaction Mechanism of Paracetamol Formation from 4-Aminophenol Using Computational Chemistry Methods Roma Sinaga; Julina Indah Gewa Sitompul; Asep Wahyu Nugraha
Indonesian Journal of Chemical Science and Technology (IJCST) Vol. 8 No. 2 (2025): JULY 2025
Publisher : Universitas Negeri Medan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24114/ijcst.v8i2.68707

Abstract

Paracetamol, also known as acetaminophen, is one of the most widely used drugs worldwide and is included in the WHO Essential Medicines List. The synthesis process of paracetamol is carried out through the acetylation reaction of 4-aminophenol with acetic anhydride, producing paracetamol and acetic acid as a by-product. This study aims to analyze the thermodynamic and kinetic aspects of the paracetamol formation reaction from 4-aminophenol using a computational chemistry approach. Calculations were performed using the Restricted Hartree-Fock (RHF) method with a 3-21G basis set implemented in the NWChem software, while molecular structure visualization was conducted using Jmol and Avogadro. The results show that the energy change (ΔE) is –25.0107 kJ/mol (exothermic). In addition, the activation energy (Ea) required to reach the transition state is recorded at 623.13 kJ/mol.
Co-Authors Asep Wahyu Nugraha Roma Sinaga