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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| التنسيق: | أطروحة |
| اللغة: | English |
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2017
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| الوصول للمادة أونلاين: | http://eprints.usm.my/45469/1/NURIDAYANTI%20CHE%20KHALIB.pdf |
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my-usm-ep.454692019-09-18T06:36:51Z Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies 2017-06 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 http://eprints.usm.my/45469/ http://eprints.usm.my/45469/1/NURIDAYANTI%20CHE%20KHALIB.pdf application/pdf en public phd doctoral Universiti Sains Malaysia Pusat Pengajian Sains Fizik |
| institution |
Universiti Sains Malaysia |
| collection |
USM Institutional Repository |
| language |
English |
| topic |
QC1-999 Physics |
| spellingShingle |
QC1-999 Physics Che Khalib, Nuridayanti Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| 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. |
| format |
Thesis |
| qualification_name |
Doctor of Philosophy (PhD.) |
| qualification_level |
Doctorate |
| author |
Che Khalib, Nuridayanti |
| author_facet |
Che Khalib, Nuridayanti |
| author_sort |
Che Khalib, Nuridayanti |
| title |
Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies |
| title_short |
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_sort |
supramolecular cocrystals : synthesis, structural characterizations and theoretical studies |
| granting_institution |
Universiti Sains Malaysia |
| granting_department |
Pusat Pengajian Sains Fizik |
| publishDate |
2017 |
| url |
http://eprints.usm.my/45469/1/NURIDAYANTI%20CHE%20KHALIB.pdf |
| _version_ |
1747821516693700608 |