Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution

2,6-dihydroxybenzoic (DHB) acid is an active pharmaceutical ingredient exhibits polymorphism when it is in crystalline form. The selection of appropriate solvent plays a significant role in the formation of the desirable FI and FII polymorph of 2,6- dihydroxybenzoic acid crystal solid. In this exten...

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Main Author: Fatmawati, Adam
Format: Conference or Workshop Item
Language:English
Published: 2012
Subjects:
Online Access:http://umpir.ump.edu.my/id/eprint/2884/
http://umpir.ump.edu.my/id/eprint/2884/1/Molecular_Recognition_Of_2%2C6-Dihydroxybenzoic_Acid_Polymorph_In_Ethanol%2C_Methanol_And_P-Xylene.pdf
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spelling ump-28842018-02-05T02:47:25Z http://umpir.ump.edu.my/id/eprint/2884/ Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution Fatmawati, Adam TP Chemical technology 2,6-dihydroxybenzoic (DHB) acid is an active pharmaceutical ingredient exhibits polymorphism when it is in crystalline form. The selection of appropriate solvent plays a significant role in the formation of the desirable FI and FII polymorph of 2,6- dihydroxybenzoic acid crystal solid. In this extended research study, molecular dynamics was applied to simulate the behavior of 2,6-dihydroxybenzoic acid solute in ethanol, methanol and p-xylene solvents at 20oC using COMPASS force field in Material Studio package. The molecules were labelled as illustrated in Figure 1 to recognize the specific individual atoms which might impart to the significant intermolecular interaction and synthons that lead to the different hydrogen bonding networking in the crystal polymorph. The dynamics run for pure solvent and binary system were equilibrated initially in NVE ensemble at 500 ps and followed by NPT ensemble at 1500 ps to get the desired radial distribution function (rdf) of 2,6-DHB in the solution. At similar ratio number of solvent:solute, the rdf of solute-solute interaction in methanol solution indicates a stronger hydrogen bonding networking and different synthons compared in ethanol and p-xylene solutions which is in agreement that 2,6- DHB has highest solubility in methanol. Experimental study has found that FI form is crystallised from p-xylene meanwhile FII form was crystallised from ethanol and methanol solvents. 2012-07 Conference or Workshop Item PeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/2884/1/Molecular_Recognition_Of_2%2C6-Dihydroxybenzoic_Acid_Polymorph_In_Ethanol%2C_Methanol_And_P-Xylene.pdf Fatmawati, Adam (2012) Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution. In: The 2nd International Conference On Computation For Science And Technology, 9-11 July 2012 , Nigde,Turkey. .
repository_type Digital Repository
institution_category Local University
institution Universiti Malaysia Pahang
building UMP Institutional Repository
collection Online Access
language English
topic TP Chemical technology
spellingShingle TP Chemical technology
Fatmawati, Adam
Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution
description 2,6-dihydroxybenzoic (DHB) acid is an active pharmaceutical ingredient exhibits polymorphism when it is in crystalline form. The selection of appropriate solvent plays a significant role in the formation of the desirable FI and FII polymorph of 2,6- dihydroxybenzoic acid crystal solid. In this extended research study, molecular dynamics was applied to simulate the behavior of 2,6-dihydroxybenzoic acid solute in ethanol, methanol and p-xylene solvents at 20oC using COMPASS force field in Material Studio package. The molecules were labelled as illustrated in Figure 1 to recognize the specific individual atoms which might impart to the significant intermolecular interaction and synthons that lead to the different hydrogen bonding networking in the crystal polymorph. The dynamics run for pure solvent and binary system were equilibrated initially in NVE ensemble at 500 ps and followed by NPT ensemble at 1500 ps to get the desired radial distribution function (rdf) of 2,6-DHB in the solution. At similar ratio number of solvent:solute, the rdf of solute-solute interaction in methanol solution indicates a stronger hydrogen bonding networking and different synthons compared in ethanol and p-xylene solutions which is in agreement that 2,6- DHB has highest solubility in methanol. Experimental study has found that FI form is crystallised from p-xylene meanwhile FII form was crystallised from ethanol and methanol solvents.
format Conference or Workshop Item
author Fatmawati, Adam
author_facet Fatmawati, Adam
author_sort Fatmawati, Adam
title Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution
title_short Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution
title_full Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution
title_fullStr Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution
title_full_unstemmed Molecular Recognition of 2,6-Dihydroxybenzoic Acid Polymorph In Ethanol, Methanol and P-Xylene Solution
title_sort molecular recognition of 2,6-dihydroxybenzoic acid polymorph in ethanol, methanol and p-xylene solution
publishDate 2012
url http://umpir.ump.edu.my/id/eprint/2884/
http://umpir.ump.edu.my/id/eprint/2884/1/Molecular_Recognition_Of_2%2C6-Dihydroxybenzoic_Acid_Polymorph_In_Ethanol%2C_Methanol_And_P-Xylene.pdf
first_indexed 2023-09-18T21:56:51Z
last_indexed 2023-09-18T21:56:51Z
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