Indonesian Journal of Chemical Science and Technology
Vol 4, No 2 (2021): JULI 2021

Determining the Most Stable Structure of Benzamided Derivatives Using Density Functional Theory (DFT)

Cinthia Uly Hotnami Sinaga (Chemistry Department, Faculty of Mathematics and Sciences, Medan State University, Medan)
Asep Wahyu Nugraha (Chemistry Department, Faculty of Mathematics and Sciences, Medan State University, Medan)



Article Info

Publish Date
23 Aug 2021

Abstract

This study aims to determine the energy change ∆E and determine the most stable compound based on computation results using the Density Functional Theory (DFT) method. In determining the energy change ∆E and determining the most stable compound, computational chemical calculations were used using NWChem version 6.6 software with the DFT method with the B3LYP / 3-21G base set hybrid function, the results of the calculations were visualized using the Jmol software. The results of computational calculations on the compound Benzamide is 57467.3632844735 kJ / mol, (4 - chlorocarbonyl - benzial) - pyridine acid carbamics - 3 - ilmetyl ester is 641022.0125237265 kJ / mol, (4- phenylcarbamil benzyl) - pyridine acid carbamic - 3 - ilmetyl ester of 491144.0953277345 kJ / mol, [4- (2-nitro - phenyl carbamoyl) - benzyl] - pyridine acid carboxy - 3 - ilmetyl ester of 1031145,366027853 kJ / mol while for [4 - 2 (amino - phenyl carbamyl) - benzyl) - carboxylic acid - 3 - ilmetyl ester of -1034711.17423932 kJ / mol. Based on these data it can be concluded that [4 - 2 (amino - phenyl carbamyl) - benzyl) - carboxylic acid - 3 - ilmetyl ester is the most stable compound formed because of its lowest price (exothermic)

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Journal Info

Abbrev

aromatika

Publisher

Subject

Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Materials Science & Nanotechnology

Description

Jurnal ini mempublikasikan artikel di bidang Kimia yang meliputi penelitian dasar dan terapan. Bentuk Publikasi di Indonesian Journal of Chemical Science and Technology : * Artikel * Review (berdasarkan permintaan Dewan Redaksi) * Communication (berdasarkan permintaan Dewan ...