The in vitro anticancer activities of the compounds considering cell cytotoxicity and apoptosis assays reveal that compound 1 showed significant concentration-dependent cytotoxicity in Dalton's lymphoma (DL) cancer cells with negligible effects on normal PBMCs. The large interaction energies indicate the significance of these structures guiding H-bonded synthons for the stabilities of the compounds. ![]() DFT calculations in combination with the NCI plot and QTAIM analyses have been carried out to explore the energetic features of the unusual structure directing H-bonded synthons involving the coordinated and non-coordinated water molecules with fum/phth ligands. The unusual dual enclathration of lattice water molecules in compound 2 and cooperative (π-π)2/(π-π)1/(π-π)2 ternary assemblies observed in compound 1 also provides additional reinforcement to the crystal structures. To the best of our knowledge, this is the 1st report of an infinite anion-water cluster involving fum anions. Crystal structure analysis of compound 1 unfolds the presence of unconventional infinite fum-water assemblies involving the lattice fum and water molecules. Compound 1 crystallizes as a co-crystal hydrate of Cu(ii), whereas compound 2 is a dinuclear compound of Mn(ii). (fum)♶H2O (1) and ♲H2O (2) (phen = 1,10-phenanthroline, fum = fumarate and phth = phthalate) have been synthesized and characterized by elemental analysis, single crystal X-ray diffraction studies, electronic, vibrational, and ¹H-NMR spectroscopy and thermogravimetric analysis. Two new dinuclear coordination compounds viz. ![]() The ad-sorption on the fluorographene/fluorographite surface resulted in an entropy loss equal to approximately 40% of the gas phase entropy. The adopted Langmuir model for fitting experimental data enabled determination of adsorption entropies. The calculations also show that bonding to structur-al features, like edges and steps, as well as defects does not significantly increase the adsorption en-thalpies, which explains a low sensitivity of measured adsorption enthalpies to coverage. Computations show that the adsorption enthalpies are controlled by the interaction energy, which is dominated by London dispersion forces (~70 %). The dispersion-corrected functionals performed well and the nonlocal vdW DFT functionals (particularly optB86b-vdW) achieved the best agreement with the experimental data. The measured adsorption enthalpies on fluorographite range from -7 to -13 kcal/mol and are by 1-2 kcal/mol lower than those measured on graphene/graphite, which indicates higher affinity of organic adsorbates to flu-rographene than to graphene. ![]() We explored the adsorption of five small nonpolar organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate) to fluorographene and fluorographite using inverse gas chromatography and theoretical calculations, providing new insights into the strength and nature of adsorption of small organic molecules on these surfaces. ![]() Understanding strength and nature of noncovalent binding to surfaces imposes significant challenge both for computations and experiments.
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