Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Abstract

1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α=γ= 90 andβ ≠90) structure with the space group P21/c. The unit cell dimensions area= 11.5131 (4) Å,b= 9.2355 (3) Å,c= 11.3093 (5) Å,α= 90°,β= 99.569° (2),γ= 90°,V= 1185.78 (8) Å3, andZ= 4. The crystal packing is stabilized by intermolecular (N–H⋯S) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

Microwave-assisted Quaternization of Various Pyridine Derivatives and their Antibacterial Activity

“…A great deal of pyridinium derivatives have been investigated concerning their biological and pharmacological activities. Their importance lies in their effective antimicrobial, [4][5][6][7][8][9] antiviral, [10][11][12] antihypertensive and immunostimulating activities. [13] Some of pyridinium aldoxime derivatives are potential antidotes against organophosphate poisoning.…”

Facile synthesis, characterization and DFT calculations of 2-acetyl pyridine derivatives

“…The molecular structure of (2) (C 23 H 23 NO) in ground state was optimized by DFT method including correlation correction using B3LYP/6-311G model of theory. [25][26][27][28][29][30][34][35][36] Optimized structure of the compound is given in Figure 2. Frontier molecular orbitals (HOMO-LUMO) energies, optimized geometries gaps, global hardness, ionization potential, electron affinity and global electrophilicity was calculated for compounds 1-3, using the same basis set.…”

“…37,38 Optimized geometries at the B3LYP/6-311+G level of theory were found to be minima by the absence of imaginary frequencies. [25][26][27][28][29][30] …”

Copper‐Catalyzed N‐Arylation of Polysubstituted Pyridines Synthesized by the Novel Reaction of N‐Sulfonyl Ketenimine and Malononitrile‐Trichloroacetonitrile Adduct

“…Pyridine is an aromatic ring that is found in many chemical entities: some dyes , herbicides , chemical warfares , natural biochemicals, for example, nicotinamide adenine dinucleotide that plays a major role in the mitochondrial respiratory chain , alkaloids such as trigonelline that is found in “Trigonella” species, and also some drugs . Many drugs such as esomeprazole, a proton pump inhibitor; crizotinib, a tyrosine kinase inhibitor that is used as an anticancer agent; nicotinic acid, as an anti‐hyperlipidemic agent; rosiglitazone, as an antidiabetic agent from the “thiazolidinedione” family; etoricoxib, as a selective COX‐2 inhibitor; and anti‐inflammatory drug have pyridine in their structures (Fig. ).…”

“…In these two groups, pyridine and pyrimidine rings are so important because they mimic the structure of nucleotides . So the pyridine ring as itself could play the role of an essential pharmacophore group .…”