A computational study on etherification mechanism of 4,5 - dihydroxy - 1,3 -bis (hydroxymethyl) imidazolidin - 2 - one with primary alcohols in acidic and parched condition Article Swipe
Dang T. Nguyen
,
Quan Pham
·
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.22541/au.158385560.03493099
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.22541/au.158385560.03493099
Etherification mechanism of 4,5-dihydroxy-1,3-bis (hydroxymethyl) imidazolidin-2-one (DMDHEU) with the primary alcohols and the –OH hydroxyl groups of cellulose chain (n=1-2) in acidic condition were investigated by using density functional theory (DFT) method and a two-layer ONIOM approach. Geometry and energy of reactants, products, intermediate complexes, carbocation intermediate, and transition states were optimized at B3LYP/6-311g(d,p) level and ONIOM (B3LYP/6-311g(d,p):PM3MM) level. Computational results indicate that the etherification adheres to unimolecular nucleophilic substitution (SN1) mechanism; the reactant and product can form the activated complexes with H+ ions in which H+ ions are occupied by the O-atom of C=O group in the reactant complex and the product complex. Potential energy surface (PES) of the reaction has the triple-well shape. Effect of substituent R in primary alcohol R-CH2OH (R = H, CH3, CH2CH3, CH2OCH3, CH2F) and cellulose chain on the reactivity is significant. The energy barrier of H+ ions releasing step is much higher than those of the activation steps. The calculational data is in the good agreement with the experimental data in the literature.
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Metadata
- Type
- dataset
- Language
- en
- Landing Page
- https://doi.org/10.22541/au.158385560.03493099
- https://papers.cociwg.org/doi/pdf/10.22541/au.158385560.03493099
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
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All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4255918729Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.22541/au.158385560.03493099Digital Object Identifier
- Title
-
A computational study on etherification mechanism of 4,5 - dihydroxy - 1,3 -bis (hydroxymethyl) imidazolidin - 2 - one with primary alcohols in acidic and parched conditionWork title
- Type
-
datasetOpenAlex work type
- Language
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enPrimary language
- Publication year
-
2020Year of publication
- Publication date
-
2020-03-10Full publication date if available
- Authors
-
Dang T. Nguyen, Quan PhamList of authors in order
- Landing page
-
https://doi.org/10.22541/au.158385560.03493099Publisher landing page
- PDF URL
-
https://papers.cociwg.org/doi/pdf/10.22541/au.158385560.03493099Direct link to full text PDF
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YesWhether a free full text is available
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-
greenOpen access status per OpenAlex
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https://papers.cociwg.org/doi/pdf/10.22541/au.158385560.03493099Direct OA link when available
- Concepts
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ONIOM, Chemistry, Hydroxymethyl, Substituent, Carbocation, SN2 reaction, Medicinal chemistry, Transition state, Reaction mechanism, Reactivity (psychology), Computational chemistry, Density functional theory, Organic chemistry, Molecule, Catalysis, Alternative medicine, Medicine, PathologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.complex. | 103 |
| abstract_inverted_index.hydroxyl | 14 |
| abstract_inverted_index.indicate | 61 |
| abstract_inverted_index.occupied | 89 |
| abstract_inverted_index.reactant | 73, 98 |
| abstract_inverted_index.reaction | 110 |
| abstract_inverted_index.Potential | 104 |
| abstract_inverted_index.activated | 79 |
| abstract_inverted_index.agreement | 162 |
| abstract_inverted_index.approach. | 36 |
| abstract_inverted_index.cellulose | 17, 131 |
| abstract_inverted_index.complexes | 80 |
| abstract_inverted_index.condition | 22 |
| abstract_inverted_index.mechanism | 1 |
| abstract_inverted_index.optimized | 51 |
| abstract_inverted_index.products, | 42 |
| abstract_inverted_index.releasing | 144 |
| abstract_inverted_index.two-layer | 34 |
| abstract_inverted_index.activation | 153 |
| abstract_inverted_index.complexes, | 44 |
| abstract_inverted_index.functional | 28 |
| abstract_inverted_index.mechanism; | 71 |
| abstract_inverted_index.reactants, | 41 |
| abstract_inverted_index.reactivity | 135 |
| abstract_inverted_index.transition | 48 |
| abstract_inverted_index.carbocation | 45 |
| abstract_inverted_index.literature. | 169 |
| abstract_inverted_index.substituent | 117 |
| abstract_inverted_index.triple-well | 113 |
| abstract_inverted_index.experimental | 165 |
| abstract_inverted_index.intermediate | 43 |
| abstract_inverted_index.investigated | 24 |
| abstract_inverted_index.nucleophilic | 68 |
| abstract_inverted_index.significant. | 137 |
| abstract_inverted_index.substitution | 69 |
| abstract_inverted_index.unimolecular | 67 |
| abstract_inverted_index.Computational | 59 |
| abstract_inverted_index.calculational | 156 |
| abstract_inverted_index.intermediate, | 46 |
| abstract_inverted_index.Etherification | 0 |
| abstract_inverted_index.etherification | 64 |
| abstract_inverted_index.(hydroxymethyl) | 4 |
| abstract_inverted_index.B3LYP/6-311g(d,p) | 53 |
| abstract_inverted_index.imidazolidin-2-one | 5 |
| abstract_inverted_index.4,5-dihydroxy-1,3-bis | 3 |
| abstract_inverted_index.(B3LYP/6-311g(d,p):PM3MM) | 57 |
| cited_by_percentile_year | |
| countries_distinct_count | 1 |
| institutions_distinct_count | 2 |
| citation_normalized_percentile |