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

Indonesian Journal of Chemical Science and Technology

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Field Value
 
Title Determining the Most Stable Structure of Benzamided Derivatives Using Density Functional Theory (DFT)
 
Creator Sinaga, Cinthia Uly Hotnami
Nugraha, Asep Wahyu
 
Description 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)
 
Publisher Universitas Negeri Medan
 
Contributor
 
Date 2021-08-23
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article
 
Format application/pdf
 
Identifier https://jurnal.unimed.ac.id/2012/index.php/aromatika/article/view/27594
10.24114/ijcst.v4i2.27594
 
Source Indonesian Journal of Chemical Science and Technology (IJCST); Vol 4, No 2 (2021): JULI 2021; 49-54
2622-4968
2622-1349
10.24114/ijcst.v4i2
 
Language eng
 
Relation https://jurnal.unimed.ac.id/2012/index.php/aromatika/article/view/27594/16535
 
Rights Copyright (c) 2021 Indonesian Journal of Chemical Science and Technology (IJCST)
 

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