In 2022,Garg, Utsav; Azim, Yasser; Alam, Mahboob; Kar, Aranya; Pradeep, Chullikkattil P. published an article in Crystal Growth & Design. The title of the article was 《Extensive Analyses on Expanding the Scope of Acid-Aminopyrimidine Synthons for the Design of Molecular Solids》.Recommanded Product: 619-58-9 The author mentioned the following in the article:
The acid-aminopyrimidine synthon is a well-known robust synthon for cocrystal synthesis that exists both in heterotrimer (HT) and linear heterotetramer (LHT) assemblies. A rational coformer screening methodol. was adopted to predict the HT and LHT for the first time. The Cambridge Structural Database (CSD) and a modified site-pair interaction energy difference (ΔEsite-pair), based on mol. electrostatic potential (MESP), were computed to propose a generalization for better predictability. Based on the generalization, four cocrystals of 4-halobenzoic acid (-F, -Cl, -Br, and -I at the para position of benzoic acid) with 2-aminopyrimidine (2-AP) were predicted and obtained using a neat grinding method. Different characterization methods, viz., Fourier transform IR (FT-IR) spectroscopy, powder X-ray diffraction (XRD), and differential scanning calorimetry (DSC) anal., were used to confirm the formation of cocrystals. Single-crystal XRD was used for structural confirmations. Geometrical coordinates of cocrystals and their ingredients were optimized using d. functional theory (DFT) calculations at the B3LYP-D3/6-311++G(d,p) level for -F-, -Cl-, and -Br-substituted cocrystals and the B3LYP-D3/6-311++G(d,p)/LANL2DZ level for the -I-substituted cocrystal. Extensive computational studies, viz., Frontier MOs (FMOs), MESP values, natural bond orbitals (NBO), quantum theory of atoms in mols. (QTAIM), and reduced d. gradient noncovalent interaction (RDG-NCI) analyses, were done on optimized structures to gain more insights into cocrystals and the effect of halogens on the acid-aminopyrimidine synthon and strength and nature of intermol. interactions present in the cocrystals. Moreover, the strong and weak intermol. interactions present in the crystal structure were examined qual. and quant. using Hirshfeld surface anal. on different parameters, interaction energy calculations, and total energy frameworks. After reading the article, we found that the author used 4-Iodobenzoic acid(cas: 619-58-9Recommanded Product: 619-58-9)
4-Iodobenzoic acid(cas: 619-58-9) belongs to organic iodides. The carbon-iodine bond is weaker than other carbon-halogen bonds due to the poor electronegative nature of the iodine atom. Alkyl iodides react at a faster rate than alkyl fluorides due to the weak C-I bond.Recommanded Product: 619-58-9
Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com