Supramolecular Cocrystals : Synthesis, Structural Characterizations And Theoretical Studies
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Date
2017-06
Authors
Che Khalib, Nuridayanti
Journal Title
Journal ISSN
Volume Title
Publisher
Universiti Sains Malaysia
Abstract
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. The molecular structures and the existence of intermolecular interactions
have been confirmed by single crystal X-ray diffraction and the contribution of the
interactions is shown by quantitative analysis of the Hirshfeld Surfaces. The
formation of 2 (8)
2 R supramolecular heterosynthons motifs between the carboxylic
acid and the aminopyridine, aminopyrimidine and aminotriazine moieties can be
found in all the cocrystal structures forming the basis of the supramolecular
structures. The arrangement of the heterosynthons in the crystal structure of some of
the cocrystals generates a DADA array of cyclic heterotetrameric synthon and linear
heterotetrameric synthon. These synthons are interconnected within the crystal
structure of the cocrystals through various intermolecular interactions forming
chains, 2-dimensional planes and 3-dimensional network of crystal structures.
Description
Keywords
Supramolecular cocrystals synthesis, structural , characterizations and theoretical studies