Al-Wahaibi, Lamya H.; Bysani, Sai Ramya Sree; Tawfik, Samar S.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago; El-Emam, Ali A.; Percino, M. Judith; Thamotharan, Subbiah published their research in Crystal Growth & Design in 2021. The article was titled 《Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study》.Product Details of 3764-01-0 The article contains the following contents:
In this study, three new 6-(arylthio)uracil derivatives, namely, 6-(phenylthio)pyrimidine-2,4(1H,3H)-dione (1), C10H8N2O2S; 6-(p-tolylthio)pyrimidine-2,4(1H,3H)-dione (2), C11H10N2O2S; and 6-(3,5-dimethylphenylthio)pyrimidine-2,4(1H,3H)-dione (3), C12H12N2O2S, have been synthesized. Single-crystal structures of these compounds reveal an invariant mol. tape contains alternate R22(8) synthons formed by N-H···O hydrogen bonds in 1 and 3. This alternate hydrogen-bonded pattern disappeared in 2; instead, a new synthon is generated. The lattice energy calculation suggests that the methyl-substituted derivatives (2 and 3) have high stabilization energy than compound 1. The electrostatic potential map reveals the difference in the accepting tendency of the carbonyl oxygen. The Hirshfeld surface and 2D-fingerprint plots analyses demonstrate that the major intermol. interactions come from H···O contacts in 1, and these contacts were reduced due to the presence of Me substitutions in 2 and 3. This reduction is compensated by the increase of the same amount of H···H contacts in these structures. Further, the PIXEL energy and DFT calculations at the M06-2X-D3/ cc-pVTZ level of theory were used to characterize the dimeric topol. formed in structures of 1-3. The intermol. interaction energies of dimers calculated by the PIXEL method were compared with the B97D3/ def2-TZVP level of approximation Although these mols.’ crystal packing is somewhat different, the energy frameworks show similarities on the resp. crystal structure’s shortest axis. Furthermore, the nature and strength of various noncovalent interactions such as N-H···O, C-H···O/ S/π, π···π, and a chalcogen bond of type C-S···O=C were evaluated using the Bader’s quantum theory of atoms-in-mols. framework. In the part of experimental materials, we found many familiar compounds, such as 2,4,6-Trichloropyrimidine(cas: 3764-01-0Product Details of 3764-01-0)
2,4,6-Trichloropyrimidine(cas: 3764-01-0) is a member of organic chlorides. Almost all organochlorine compounds are synthesized. It is widely used as intermediates, solvents and pesticides of chemical synthetic products.Product Details of 3764-01-0
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia