Thermodynamic and spectroscopic properties of molecular complexes featuring non-covalent interactions, such as van der Waals forces and hydrogen bonds, are of fundamental interest in many fields, ranging from chemistry and biology to nanotechnology. In the present work the homodimers of difluoromethane (CH2F2) and sulfur dioxide (SO2) are investigated theoretically using dispersion-corrected de...

Binding of metal cations to the nucleobases can influence base pairing, base stacking and nucleobase tautomerism. Gas-phase condensation of dc discharge generated alkali metal cations and thermally vaporized cytosine (DC/FT) has been found to produce kinetically trapped excited tautomeric conformations of the M(+)(cytosine) complexes, which influences the threshold collision-induced dissociatio...

the conformational behaviors of 2,3-bis(methylthio)-1,4-dioxane (1), 2,3-bis(methylthio)-1,4-dithiane (2) and 2,3-bis(methylthio)-1,4-diselenane (3) have been analyzed by means ofhybrid-density functional theory (b3lyp/def2-tzvpp) based method and nbo interpretation.b3lyp/def2-tzvpp results showed that the axial conformations of compounds 1-3 are morestable than their equatorial conformations. ...

Density functional theory (DFT) functionals for calculations of binding energies (BEs) the polyethylene (PE) chains cross-linked by selected metal atoms (M) are benchmarked against DLPNO–CCSD(T) and DLPNO–CCSD(T1) data. PEX-M-PEX complexes as compared with plain parallel PEX···PEX X = 3–9 carbon model species characterized a cooperative effect covalent C-M-C bonds interchain dispersion interact...

The reaction of [RuCl2(CO)3]2 and Te2Tpn2 (Tpn=thiophen-2-yl, C4H3S) in the absence light resulted formation cct-[RuCl2(CO)2(TeTpn2)2] (1) [cis(Cl)-cis(CO)-trans(TeTpn2)] TeTpn2 (2) together with precipitation tellurium. complex 1 monotelluride 2 were characterized by NMR spectroscopy single-crystal X-ray diffraction. decomposition to has been monitored 125Te seemed be faster than ligand substi...

The molecular complexes between barbituric acid (BU) and chloranilic (ChA) over graphitic nitride (g-C3N4) are investigated. the nanocomposite were investigated both in solid state methanol. corresponding using FTIR, TGA, UV-Vis spectroscopy. structures explored DFT calculations wB97XD/ def2-TZVP basis set. revealed formation of hydrogen-bonded complexes, which initiate proton transfer from ChA...

Consecutive adsorption of ethylene molecules on different nanoclusters as representatives of the active sites of NiMCM-41 catalyst was investigated with respect to structural, topological, and energetic properties at the B3LYP/6-311+G* and M06/Def2-TZVP levels of theory. The dimeric adsorption of the ethylene molecules was found to be exothermic on all sites (adsorption enthalpies ranging from ...

A series of molybdenum(VI) complexes containing bidentate ligands: toluene-3,4-dithiol (1), 2-mercaptophenol (2), 2-aminothiophenol (3), ethane-1,2-dithiol (4), dithiooxamide (5) and 2-thiopheno-carboxamide (6) are reported. The hexacoordinated molybdenum tris-chelates compounds: tris-(toluene-3, 4-dithiolate)molybdenum(VI) (7), tris-(2-mercaptophenolate)molybdenum(VI) (8), tris-(2-aminothiophe...

In this manuscript, we combined DFT (Density Functional Theory) calculations (BP86-D3/def2-TZVP level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the role of halogen–halogen interactions in the crystal structure of fullerene halides. We have used a theoretical model of a halogenated C60 and evaluated the formation of halogen–halogen complexes between F, Cl, Br ...

Machine learning has been used for estimation of potential energy surfaces to speed up molecular dynamics simulations of small systems. We demonstrate that this approach is feasible for significantly larger, structurally complex molecules, taking the natural product Archazolid A, a potent inhibitor of vacuolar-type ATPase, from the myxobacterium Archangium gephyra as an example. Our model estim...