Oxalic Acid, a Versatile Coformer for Multicomponent Forms with 9-Ethyladenine

Six new multicomponent solids of 9-ethyladenine and oxalic acid have been detected and characterized. The salt screening has been performed by mechanochemical and solvent crystallization processes. Single crystals of the anhydrous salts in 1:1 and 2:1 nucleobase:coformer molar ratio were obtained by solution crystallization and elucidated by single-crystal X-ray analysis. The supramolecular interactions observed in these solids have been studied using density functional theory (DFT) calculations and characterized by the quantum theory of “atoms in molecules” (QTAIM) and the noncovalent interaction plot (NCIPlot) index methods. The energies of the H-bonding networks observed in the solid state of the anhydrous salts in 1:1 and 2:1 nucleobase:coformer are reported, disclosing the strong nature of the charge assisted NH···O hydrogen bonds and also the relative importance of ancillary C–H··O H-bonds.

Optimization of flexo process parameters to reduce the overall manufacturing cost

The flexo process parameters play an important role in ink transfer and will lead to wastage of inks, substrate, solvents and printed stocks if not monitored and controlled. The work focuses on optimizing the flexo process parameters for 40 microns 3-layer polyethylene (PE) film with Blue Nitrocellulose (NC) ink to reduce overall manufacturing cost while maintaining the print quality for diaper application. An experimental design was conducted for the response Ink GSM (grams per square meter), ?E and Print Mottle with factors such as ink viscosity, anilox volume, plate dot shape and substrate opacity. The data was analyzed through Main Effect, Interaction Plot and Analysis of Variance (ANOVA). The regression models were developed for the response to validate the predictive ability of model. The process optimization resulted in reduction of Ink GSM, ?E and Print Mottle by 18%, 52% and 1% respectively. The ink consumption reduced by 18.26% with minimized print defects, thereby reducing the overall manufacturing cost.

On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha halogen bonding interactions. The anisotropy of electron density at the heavier halogen atoms provokes the formation of multiple Ha···Ha contacts in the solid state. That is, the heavier Ha-atoms exhibit a region of positive electrostatic potential (σ-hole) along the C–Ha bond and a belt of negative electrostatic potential (σ-lumps) around the atoms. The halogen bonding assemblies in both compounds were analyzed using density functional theory (DFT) calculations, molecular electrostatic potential (MEP) surfaces, the quantum theory of “atom-in-molecules” (QTAIM), the noncovalent interaction plot (NCIplot), and the electron localization function (ELF).

Satisfaction and Loyalty in Local Food Festival: Do Switching Barriers Matter?

In food tourism context, attracting customers and provision of satisfaction is of necessity. In accord with the call for empirical evidence within the extant literature, this study examines switching barriers and its role as moderator on the relationship between satisfaction and customer loyalty, at a food festival in Delhi, India. Switching barriers can be a vital factor for attracting more tourists into organized festivals, if implied adequately and maintained on a controlled manner. Creating switching barriers can be an effective approach for obtaining long-term visitors from marketing and tourism aspects. A questionnaire was designed specifically using related measures based on the literature. Various regression models were applied to estimate switching barriers’ effects and to further analyze our hypotheses. Interaction plot exhibited suppressing effect of switching barriers on the relationship between customer satisfaction and customer loyalty. The results of this study found that the role of switching barriers is not merely statistically significant, but requires critical attention from organizers. JEL Classification: M3, M30, M31, M37, M39

Taguchi Optimization of Plasticisation Process for Glycerol and TEA Based Thermoplastic Mango Starch Biofilms

This investigation involves study of independent variable that influences the Young modulus of thermoplastic mango starch (TPS) as dependent response factor. The experiment was design using the Taguchi orthogonal technique with four independent variables; plasticiser type; glycerol (G), and Triethanolamine-(TEA) (T), percentage plasticiser (40 and 120 %), percentage carboxymethyl cellulose-CMC (10 and 50 %), and concentration of HCl (0.05 and 0.15 M). The result of the main effect plots for mean indicated that the gTPS-CMC1 with 268.85a MPa is a better outcome compared to gTPS-CMC3 with 280.31a MPa, since no significance difference was observed due to less composition requirement of CMC for gTPS–CMC1, making it more cost effective to produced with better optimum conditions. The interaction plot of the independent variables showed that for plasticiser types; when glycerol (G) was utilised a higher young modulus is observed than TEA (T) and only interacts with TEA (T) at 0.015 M HCl; 10 % CMC gives a higher response compared to 50 % CMC and showed no interaction even as the other independent variables fluctuates, and similar effect was observed for percentage plasticiser. Study concluded that the predicted mean (young modulus) is substantially consistent with the experimental observation (R2 = 0.6283).

Physical Exercise Moderates the Effects of Disability on Depression in People with Multiple Sclerosis during the Covid-19 Outbreak

Physical disability impacts psychosocial wellbeing in people with multiple sclerosis. However, the role of physical activity in this context is still debated. By taking advantage of a previous survey, conducted online from 22 April to 7 May 2020, we performed a post-hoc analysis with the aim to assess the associations between disability, physical exercise, and mental health in multiple sclerosis. We retrieved the following data: (i) sociodemographic information, (ii) changes in lifestyle (including exercise), (iii) physical disability, as measured with the Patient-Determined Disease Steps scale, and (iv) anxiety feelings and depressive symptoms assessed via the items included in the Quality of Life in Neurological Disorders measurement system. Examination of the interaction plot showed that the effect of disability on depression, but not on anxious symptoms, was significant for all levels of physical exercise (low: b = 1.22, 95% C.I. 0.85, 1.58, p < 0.001; moderate: b = 0.95, 95% C.I. 0.66, 1.24, p < 0.001; and high: b = 0.68, 95% C.I. 0.24, 1.13, p = 0.003). Based on these data, we can conclude that disability significantly impacted depression during the COVID-19 pandemic, with physical activity playing a moderating role. Our results suggest that favoring exercise in multiple sclerosis (MS) would ameliorate psychological wellbeing regardless of the level of physical disability.

5-Methoxy-1-methyl-2-{[4-(2-hydroxyphenyl)piperazin-1-yl]methyl}-1Hindole (KAD22) with Antioxidant Activity

: Compound KAD22 (5-methoxy-1-methyl-2-[4-(2-hydroxyphenyl)piperazin-1-yl]methyl-1H-indole) was designed as a potential dopamine D2 receptor agonist with antioxidant activity for possible treatment of Parkinson’s disease. The compound was obtained from 5-methoxy-1-methyl-1H-indole-2-carbaldehyde and 2-(piperazin-1-yl)phenol. KAD22 showed no affinity to dopamine D2 receptor but it is a potent antioxidant. Experimental and computational structural studies (conformational analysis, HOMO and LUMO orbitals, electrostatic potential map, non-covalent interaction plot, spectral properties, ligand-receptor interactions) of KAD22 were performed to address its biological activity.

Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations

Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer. The crystal structure has been solved by means of direct space methods used in combination with density functional theory (DFT) calculations. In the structure, the Sildenafil and resorcinol molecules form cooperative hydrogen bond (HB) and π-stacking interactions that have been analyzed using DFT calculations, the molecular electrostatic potential (MEP) surface, and noncovalent interaction plot (NCI plot). The formation of O–H⋯N H-bonds between resorcinol and Sildenafil increases the dipole moment and enhances the antiparallel π-stacking interaction.

Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment

Two new dinuclear zinc(II) complexes, [Zn2(µ1,3-OAc)(L1)2]I·MeOH (1) and [Zn2(µ1,3-OAc)(L2)(NCS)] (2), (where HL1 = 2-(((3-(dimethylamino)propyl)amino)methyl)-6-methoxy-phenol and H2L2 = 2,2′-[(1-Methyl-1,2-ethanediyl)bis(iminomethylene)]bis[6-ethoxyphenol]) have been synthesized and characterized by elemental and spectral analysis. Their X-ray solid state structures have been determined, revealing the existence of intramolecular Zn···O spodium bonds in both complexes due to the presence of methoxy (1) or ethoxy (2) substituents adjacent to the coordinated phenolic O-atom. These noncovalent interactions have been studied using density functional theory (DFT) calculations, the quantum theory of “atoms-in-molecules” and the noncovalent interaction plot. Moreover, a search in the Cambridge structure database (CSD) has been conducted in order to investigate the prevalence of intramolecular spodium bonds in Zn complexes. To our knowledge this is the first investigation dealing with intramolecular spodium bonds.