Application of Multi-component Reaction in the Synthesis of Heterocyclic [3.3.3] Propellane Derivatives

Propellanes and derivatives have attractive properties due to their unique structure. Therefore, [3.3.3] propellanes, containing tricyclic structures with one of the carbon-carbon bonds common in three rings, were used in natural products, pharmaceutical compounds, and heterocyclic compounds, which were biologically important. The various multi-component reactions were applied in the synthesis of propellanes, which were highlighted throughout this review

Key Factors for Activated Carbon Adsorption of Pharmaceutical Compounds from Wastewaters: A Multivariate Modelling Approach

Projection to Latent Structures (PLS) regression, a generalization of multiple linear regression, is used to model two datasets (40 observed data points each) of adsorption removal of three pharmaceutical compounds (PhCs), of different therapeutic classes and physical–chemical properties (carbamazepine, diclofenac, and sulfamethoxazole), from six real secondary effluents collected from wastewater treatment plants onto different powdered activated carbons (PACs). For the PLS regression, 25 descriptors were considered: 7 descriptors related to the PhCs properties, 10 descriptors related to the wastewaters properties (8 related to the organic matrix and 2 to the inorganic matrix), and 8 descriptors related to the PACs properties. This modelling approach showed good descriptive capability, showing that hydrophobic PhC-PAC interactions play the major role in the adsorption process, with the solvation energy and log Kow being the most suitable descriptors. The results also stress the importance of the competition effects of water dissolved organic matter (DOM), namely of its slightly hydrophobic compounds impacting the adsorption capacity or its charged hydrophilic compounds impacting the short-term adsorption, while the water inorganic matrix only appears to impact PAC adsorption capacity and not the short-term adsorption. For the pool of PACs tested, the results point to the BET area as a good descriptor of the PAC capacity, while the short-term adsorption kinetics appears to be better related to its supermicropore volume and density. The improvement in these PAC properties should be regarded as a way of refining their performance. The correlations obtained, involving the impact of water, PhC and PAC-related descriptors, show the existence of complex interactions that a univariate analysis is not sufficient to describe.

Homo pair formations of thiobarbituric acid: DFT calculations and QTAIM analysis

Homo pair formations of thiobarbituric acid (TBA) were investigated in this work by performing density functional theory (DFT) calculations and the quantum theory of atoms in molecule (QTAIM) analysis. Different types of interactions including N–H . . . O, N–H . . . S, C–H . . . O, and C–H . . . S were involved in formations of five models of homo pair of TBA. In this regard, the results of energy strength and QTAIM features indicated that the model with two N–H . . . O interacting bond (D1) was placed at the highest stability and the model with one N–H . . . O and one C–H . . . S interacting bonds (D5) was placed at the lowest stability. Existence of hydrogen bond (HB) interactions in the models were confirmed based on the obtained results. As a consequence, self-interaction of TBA, as an initiator of pharmaceutical compounds production, was investigated in this work in addition to recognition of existence of different types of interactions.