One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT
<p dir="ltr">The(3R,4R,6R)-3-(((E)-2-hydroxybenzylidene)amino)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol water-soluble Glucose amine Schiff base (GASB-1) product was made available by condensation of 2-hydroxybenzaldehyde with (3R,6R)-3-amino-6-(hydroxymethyl)-tetra-hydro-2H-p...
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2021
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| _version_ | 1864513505694056448 |
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| author | Yousef Hijji (17860688) |
| author2 | Rajeesha Rajan (19645942) Hamdi Ben Yahia (9662822) Said Mansour (8697699) Abdelkader Zarrouk (1900912) Ismail Warad (7120355) |
| author2_role | author author author author author |
| author_facet | Yousef Hijji (17860688) Rajeesha Rajan (19645942) Hamdi Ben Yahia (9662822) Said Mansour (8697699) Abdelkader Zarrouk (1900912) Ismail Warad (7120355) |
| author_role | author |
| dc.creator.none.fl_str_mv | Yousef Hijji (17860688) Rajeesha Rajan (19645942) Hamdi Ben Yahia (9662822) Said Mansour (8697699) Abdelkader Zarrouk (1900912) Ismail Warad (7120355) |
| dc.date.none.fl_str_mv | 2021-01-26T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.3390/cryst11020117 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/One-Pot_Microwave-Assisted_Synthesis_of_Water-Soluble_Pyran-2_4_5-triol_Glucose_Amine_Schiff_Base_Derivative_XRD_HSA_Interactions_Crystal_Structure_Spectral_Thermal_and_a_DFT_TD-DFT/26983888 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Inorganic chemistry Theoretical and computational chemistry Engineering Materials engineering crystal structure Schiff base DFT glucose amine salicylaldehyde |
| dc.title.none.fl_str_mv | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">The(3R,4R,6R)-3-(((E)-2-hydroxybenzylidene)amino)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol water-soluble Glucose amine Schiff base (GASB-1) product was made available by condensation of 2-hydroxybenzaldehyde with (3R,6R)-3-amino-6-(hydroxymethyl)-tetra-hydro-2H-pyran-2,4,5-triol under mono-mode microwave heating. A one-pot 5-minute microwave-assisted reaction was required to complete the condensation reaction with 90% yield and without having byproducts. The 3D structure of GASB-1 was solved from single crystal X-ray diffraction data and computed by DFT/6-311G(d,p). The Hirshfeld surface analysis (HSA), molecular electronic potential (MEP), Mulliken atomic charge (MAC), and natural population analysis (NPA) were performed. The IR and UV-Vis spectra were matched to their density functional theory (DFT) relatives and the thermal behavior was resolved in an open-room condition via thermogravimetry/Derivative thermogravimetry (TG/DTG) and differential scanning calorimetry (DSC). The highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), density of state (DOS), and time-dependence TD-DFT computations were correlated to the experimental electron transfer in water and acrylonitrile solvents.</p><h2>Other Information</h2><p dir="ltr">Published in: Crystals<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/cryst11020117" target="_blank">https://dx.doi.org/10.3390/cryst11020117</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_320635ede3ea549f716870962f320993 |
| identifier_str_mv | 10.3390/cryst11020117 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/26983888 |
| publishDate | 2021 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFTYousef Hijji (17860688)Rajeesha Rajan (19645942)Hamdi Ben Yahia (9662822)Said Mansour (8697699)Abdelkader Zarrouk (1900912)Ismail Warad (7120355)Chemical sciencesInorganic chemistryTheoretical and computational chemistryEngineeringMaterials engineeringcrystal structureSchiff baseDFTglucose aminesalicylaldehyde<p dir="ltr">The(3R,4R,6R)-3-(((E)-2-hydroxybenzylidene)amino)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol water-soluble Glucose amine Schiff base (GASB-1) product was made available by condensation of 2-hydroxybenzaldehyde with (3R,6R)-3-amino-6-(hydroxymethyl)-tetra-hydro-2H-pyran-2,4,5-triol under mono-mode microwave heating. A one-pot 5-minute microwave-assisted reaction was required to complete the condensation reaction with 90% yield and without having byproducts. The 3D structure of GASB-1 was solved from single crystal X-ray diffraction data and computed by DFT/6-311G(d,p). The Hirshfeld surface analysis (HSA), molecular electronic potential (MEP), Mulliken atomic charge (MAC), and natural population analysis (NPA) were performed. The IR and UV-Vis spectra were matched to their density functional theory (DFT) relatives and the thermal behavior was resolved in an open-room condition via thermogravimetry/Derivative thermogravimetry (TG/DTG) and differential scanning calorimetry (DSC). The highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), density of state (DOS), and time-dependence TD-DFT computations were correlated to the experimental electron transfer in water and acrylonitrile solvents.</p><h2>Other Information</h2><p dir="ltr">Published in: Crystals<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/cryst11020117" target="_blank">https://dx.doi.org/10.3390/cryst11020117</a></p>2021-01-26T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.3390/cryst11020117https://figshare.com/articles/journal_contribution/One-Pot_Microwave-Assisted_Synthesis_of_Water-Soluble_Pyran-2_4_5-triol_Glucose_Amine_Schiff_Base_Derivative_XRD_HSA_Interactions_Crystal_Structure_Spectral_Thermal_and_a_DFT_TD-DFT/26983888CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/269838882021-01-26T03:00:00Z |
| spellingShingle | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT Yousef Hijji (17860688) Chemical sciences Inorganic chemistry Theoretical and computational chemistry Engineering Materials engineering crystal structure Schiff base DFT glucose amine salicylaldehyde |
| status_str | publishedVersion |
| title | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT |
| title_full | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT |
| title_fullStr | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT |
| title_full_unstemmed | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT |
| title_short | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT |
| title_sort | One-Pot Microwave-Assisted Synthesis of Water-Soluble Pyran-2,4,5-triol Glucose Amine Schiff Base Derivative: XRD/HSA Interactions, Crystal Structure, Spectral, Thermal and a DFT/TD-DFT |
| topic | Chemical sciences Inorganic chemistry Theoretical and computational chemistry Engineering Materials engineering crystal structure Schiff base DFT glucose amine salicylaldehyde |