STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD

STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD

The theoretical study of double protons migration mechanism on acetic acid-water and acetic acid-ammonia associations has been carried out. The research covered determinations the reactant, transition state and product structures. To gain the goal, the research was conducted in three steps, i.e. (i)...

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Main Authors: Karna Wijaya, Iqmal Tahir, Harnowo Harnowo
Format: Article
Language:English
Published: Universitas Gadjah Mada 2010-06-01
Series:Indonesian Journal of Chemistry
Online Access:https://jurnal.ugm.ac.id/ijc/article/view/21893
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spelling doaj-1de2bb27ea3e4b2abbe624d4120056722020-11-25T00:42:01ZengUniversitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-06-013210211010.22146/ijc.2189314991STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHODKarna Wijaya0Iqmal Tahir1Harnowo Harnowo2Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, YogyakartaChemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, YogyakartaChemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, YogyakartaThe theoretical study of double protons migration mechanism on acetic acid-water and acetic acid-ammonia associations has been carried out. The research covered determinations the reactant, transition state and product structures. To gain the goal, the research was conducted in three steps, i.e. (i) designing the reactant, transition state and product models, (ii) optimizing of structures, and (iii) calculating of their uncorrected total energy and frequencies with ab initio methods (basis set 6-31G**). All calculations were performed using Hyperchem ver 5.0 for Windows and Gaussian 94W package program. The computational study result showed that the calculated structures were in good agreement with the hypothetical structures.   Keywords: double protons migration, acetic acid, water, ammonia, molecular mechanics and ab-initiohttps://jurnal.ugm.ac.id/ijc/article/view/21893
collection DOAJ
language English
format Article
sources DOAJ
author Karna Wijaya
Iqmal Tahir
Harnowo Harnowo
spellingShingle Karna Wijaya
Iqmal Tahir
Harnowo Harnowo
STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD
Indonesian Journal of Chemistry
author_facet Karna Wijaya
Iqmal Tahir
Harnowo Harnowo
author_sort Karna Wijaya
title STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD
title_short STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD
title_full STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD
title_fullStr STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD
title_full_unstemmed STUDY OF DOUBLE PROTONS MIGRATION MECHANISM IN SUPRAMOLECULAR STRUCTURES OF ACETIC ACID-WATER AND ACETIC ACID-AMMONIA BY AB INITIO METHOD
title_sort study of double protons migration mechanism in supramolecular structures of acetic acid-water and acetic acid-ammonia by ab initio method
publisher Universitas Gadjah Mada
series Indonesian Journal of Chemistry
issn 1411-9420
2460-1578
publishDate 2010-06-01
description The theoretical study of double protons migration mechanism on acetic acid-water and acetic acid-ammonia associations has been carried out. The research covered determinations the reactant, transition state and product structures. To gain the goal, the research was conducted in three steps, i.e. (i) designing the reactant, transition state and product models, (ii) optimizing of structures, and (iii) calculating of their uncorrected total energy and frequencies with ab initio methods (basis set 6-31G**). All calculations were performed using Hyperchem ver 5.0 for Windows and Gaussian 94W package program. The computational study result showed that the calculated structures were in good agreement with the hypothetical structures.   Keywords: double protons migration, acetic acid, water, ammonia, molecular mechanics and ab-initio
url https://jurnal.ugm.ac.id/ijc/article/view/21893
work_keys_str_mv AT karnawijaya studyofdoubleprotonsmigrationmechanisminsupramolecularstructuresofaceticacidwaterandaceticacidammoniabyabinitiomethod
AT iqmaltahir studyofdoubleprotonsmigrationmechanisminsupramolecularstructuresofaceticacidwaterandaceticacidammoniabyabinitiomethod
AT harnowoharnowo studyofdoubleprotonsmigrationmechanisminsupramolecularstructuresofaceticacidwaterandaceticacidammoniabyabinitiomethod
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