Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies
A rapid and operationally simple approach for synthesising biologically relevant 2-oxazoline derivatives has been developed through highly efficient ultrasound-promoted coupling reactions of thioamides and amino alcohols using calcium ferrite nanoparticles as heterogeneous catalysts. The major advan...
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/7375058 |
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| author | Anjaneyulu Bendi Shalu Atri G. B. Dharma Rao Mohd Jamshaiya Raza Nutan Sharma |
| author_facet | Anjaneyulu Bendi Shalu Atri G. B. Dharma Rao Mohd Jamshaiya Raza Nutan Sharma |
| author_sort | Anjaneyulu Bendi |
| collection | DOAJ |
| description | A rapid and operationally simple approach for synthesising biologically relevant 2-oxazoline derivatives has been developed through highly efficient ultrasound-promoted coupling reactions of thioamides and amino alcohols using calcium ferrite nanoparticles as heterogeneous catalysts. The major advantage of using ultrasound irradiation lies in the drastic reduction of reaction time as compared with conventional stirring. Furthermore, quantum chemical investigations for the synthesised 2-oxazoline derivatives have been carried out at the DFT/B3LYP/6-311 + G (d, p) level of theory to predict the optimized geometry. The molecular properties such as bond lengths, bond orders, Milliken charges, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential map, and thermodynamic parameters of all the compounds have also been reported at the same level of theory. |
| format | Article |
| id | doaj-art-e61e5747fbd14f758b55bb7f836fae30 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-e61e5747fbd14f758b55bb7f836fae302025-02-03T05:43:46ZengWileyJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/73750587375058Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT StudiesAnjaneyulu Bendi0Shalu Atri1G. B. Dharma Rao2Mohd Jamshaiya Raza3Nutan Sharma4Department of Chemistry, Faculty of Science, Shree Guru Gobind Singh Tricentenary University, Gurugram-122505, Haryana, IndiaDepartment of Chemistry, Faculty of Science, Shree Guru Gobind Singh Tricentenary University, Gurugram-122505, Haryana, IndiaDepartment of Chemistry, Kommuri Pratap Reddy Institute of Technology, Hyderabad 500088, TS, IndiaDepartment of Chemistry, Faculty of Science, Shree Guru Gobind Singh Tricentenary University, Gurugram-122505, Haryana, IndiaDepartment of Chemistry, Faculty of Science, Shree Guru Gobind Singh Tricentenary University, Gurugram-122505, Haryana, IndiaA rapid and operationally simple approach for synthesising biologically relevant 2-oxazoline derivatives has been developed through highly efficient ultrasound-promoted coupling reactions of thioamides and amino alcohols using calcium ferrite nanoparticles as heterogeneous catalysts. The major advantage of using ultrasound irradiation lies in the drastic reduction of reaction time as compared with conventional stirring. Furthermore, quantum chemical investigations for the synthesised 2-oxazoline derivatives have been carried out at the DFT/B3LYP/6-311 + G (d, p) level of theory to predict the optimized geometry. The molecular properties such as bond lengths, bond orders, Milliken charges, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential map, and thermodynamic parameters of all the compounds have also been reported at the same level of theory.http://dx.doi.org/10.1155/2021/7375058 |
| spellingShingle | Anjaneyulu Bendi Shalu Atri G. B. Dharma Rao Mohd Jamshaiya Raza Nutan Sharma Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies Journal of Chemistry |
| title | Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies |
| title_full | Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies |
| title_fullStr | Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies |
| title_full_unstemmed | Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies |
| title_short | Ultrasound-Accelerated, Concise, and Highly Efficient Synthesis of 2-Oxazoline Derivatives Using Heterogenous Calcium Ferrite Nanoparticles and Their DFT Studies |
| title_sort | ultrasound accelerated concise and highly efficient synthesis of 2 oxazoline derivatives using heterogenous calcium ferrite nanoparticles and their dft studies |
| url | http://dx.doi.org/10.1155/2021/7375058 |
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