Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies
In this research work, nineteen novel cocrystals of various carboxylic acids and bases have been investigated using spectroscopic methods such as powder and single crystal X-ray Crystallography, Infrared (FT-IR) and Nuclear Magnetic Resonance (NMR). The theoretical calculations of the cocrystals wer...
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| Format: | Thèse |
| Langue: | anglais |
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2017
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| Accès en ligne: | http://eprints.usm.my/45469/ |
| Abstract | Abstract here |
| _version_ | 1855629859747790848 |
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| author | Che Khalib, Nuridayanti |
| author_facet | Che Khalib, Nuridayanti |
| author_sort | Che Khalib, Nuridayanti |
| description | In this research work, nineteen novel cocrystals of various carboxylic acids and bases have been investigated using spectroscopic methods such as powder and single crystal X-ray Crystallography, Infrared (FT-IR) and Nuclear Magnetic Resonance (NMR). The theoretical calculations of the cocrystals were performed using Density Functional Theory (DFT) method and Hirshfeld Surfaces analysis. Generally, the DFT and experimental results are comparable to each other except for the conformational difference around the carboxyl groups. Spectroscopic properties of the cocrystals were examined by FT-IR and NMR. Apart from the pKa values prediction, single crystal and powder X-ray diffractions show that all the samples are cocrystals. |
| first_indexed | 2025-10-17T08:27:19Z |
| format | Thesis |
| id | usm-45469 |
| institution | Universiti Sains Malaysia |
| language | English |
| last_indexed | 2025-10-17T08:27:19Z |
| publishDate | 2017 |
| record_format | EPrints |
| record_pdf | Restricted |
| spelling | usm-454692019-09-18T06:36:51Z http://eprints.usm.my/45469/ Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies Che Khalib, Nuridayanti QC1-999 Physics In this research work, nineteen novel cocrystals of various carboxylic acids and bases have been investigated using spectroscopic methods such as powder and single crystal X-ray Crystallography, Infrared (FT-IR) and Nuclear Magnetic Resonance (NMR). The theoretical calculations of the cocrystals were performed using Density Functional Theory (DFT) method and Hirshfeld Surfaces analysis. Generally, the DFT and experimental results are comparable to each other except for the conformational difference around the carboxyl groups. Spectroscopic properties of the cocrystals were examined by FT-IR and NMR. Apart from the pKa values prediction, single crystal and powder X-ray diffractions show that all the samples are cocrystals. 2017-06 Thesis NonPeerReviewed application/pdf en http://eprints.usm.my/45469/1/NURIDAYANTI%20CHE%20KHALIB.pdf Che Khalib, Nuridayanti (2017) Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies. PhD thesis, Universiti Sains Malaysia. |
| spellingShingle | QC1-999 Physics Che Khalib, Nuridayanti Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| thesis_level | PhD |
| title | Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| title_full | Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| title_fullStr | Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| title_full_unstemmed | Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| title_short | Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| title_sort | supramolecular cocrystals synthesis structural characterizations and theoretical studies |
| topic | QC1-999 Physics |
| url | http://eprints.usm.my/45469/ |
| work_keys_str_mv | AT chekhalibnuridayanti supramolecularcocrystalssynthesisstructuralcharacterizationsandtheoreticalstudies |