The present study evaluates the CO2 adsorption capacity of functionalized rutile TiO2(110), using the density functional theory and ab initio molecular dynamics simulations. The defect-free TiO2 surface is functionalized (f-TiO2) with alkanolamines (AKAs), namely, monoethanolamine (MEA), 3-aminopropanol (3AP), and amino acids (AAs) glycine (GLY) and β-alanine (β-ALA). These functionalized adsorbents attain stability through bifunctional/bidentate binding of weakly acidic OH/COOH groups to TiO2 surface. The AKAs bind parallel to the surface, whereas the AAs bind perpendicular to the TiO2 surface, exhibiting several binding sites favorable for multiple, cooperative noncovalent interactions with CO2. The nature and strength of these interactions are evaluated in terms of binding energies, vibrational frequencies, quantum theory of atoms in molecules (QTAIM) approach, and charge-transfer analysis. The subtle yet substantial interactions of CO2 with f-TiO2 will lead to physisorption and diffusion through pores/channels of f-TiO2-based solid adsorbents, which consequently reduce the energy required for the regeneration process. Among all of the configurations of CO2 binding with f-TiO2, GLY-TiO2···CO2 displays the highest binding energy of −46 kJ/mol, and the trend is follows as: GLY > 3AP > MEA > β-ALA. Finally, this study examines the possibility of f-TiO2-based solid adsorbents as promising materials for CO2 capture at reduced cost in view of their preference toward physisorption of CO2 gas molecules.

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Identification and characterization of biproducts/ impurities present in agrochemicals are critical in view of their efficacy and safety towards public health. We herein present our study on identification and characterization of an impurity, 5-chloro-2-cyano-N,N-dimethyl-4-p-tolylimidazole-1sulfonamide (2) present in the fungicide, "cyazofamid". Intermittent HPLC analysis of the reaction of substituted imidazole (1) with N,N-dimethylsulfamoyl chloride suggested that 2 is formed during the reaction. Isolation by preparative HPLC and characterization by NMR, LC/HRMS, MS/MS and single crystal XRD analysis confirmed 2 as an isomer of cyazofamid, wherein the N,N-dimethyl sulfonamide group was positioned on the other nitrogen of imidazole in close proximity to chloride group. Computational studies further supported the formation of 2 and ruled out the other possible isomeric structures.

Antimicrobial resistance is on the rise, and there aren’t enough new treatments to combat it. This might send the modern world back to the pre-antibiotic age. The molecular hybrids of pyrazolo[3,4-b]pyridine and triazole have been designed, synthesized, and analyzed for their drug-like molecule nature and in vitro analyses for their inhibition potentials against S. aureus and K. pneumoniae. The compounds 24 and 27 have been identified as the high potential molecules in this series based on in vitro experiments. Compound 24 has zone of inhibition values of 15 ± 0.82 mm and 14 ± 0.7 mm, whilst compound 27 has zone of inhibition values of 18 ± 0.95 mm and 16 ± 0.82 mm against S. aureus and K. pneumoniae, respectively. MIC and MIB values for compounds 24 and 27 against S. aureus and K. pneumoniae are 0.25 and 0.5, respectively.