Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies

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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Main Author: Che Khalib, Nuridayanti
Format: Thesis
Language:English
Published: 2017
Subjects:
QC1-999 Physics
Online Access:http://eprints.usm.my/45469/1/NURIDAYANTI%20CHE%20KHALIB.pdf
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spelling 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

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