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The issue of the symmetry of short, low-barrier hydrogen bonds in solution is addressed here with advanced ab initio simulations of a hydrogen maleate anion in different environments, starting with the isolated anion, going through two crystal structures (sodium and potassium salts), then to an aqueous solution, and finally in the presence of counterions.(More)
Binding of GnRH and its metal complexes to a sheep pituitary receptor have been investigated showing that Cu(II)-GnRH complex is more effectively bound to the receptor than the metal-free ligand, while Ni(II) and Co(II) complexes are less effective than the metal-free GnRH. Earlier studies have explained reasonably well the complex formation with cupric(More)
We investigate the conditions when noble-gas hydrides can be found in real environments and report on the preparation and identification of the HXeBr···CO(2) complex in a xenon matrix and HXeBr in a carbon dioxide matrix. The H-Xe stretching mode of the HXeBr···CO(2) complex in a xenon matrix is observed at 1557 cm(-1), showing a spectral shift of +53(More)
Leflunomide is known as a compound with various sorts of biological activity, which found a practical application in medicine. Search of current literature revealed an active metabolite of Leflunomide together with its eight analogues synthesized as protein tyrosine kinase inhibitors with potential anticancer activity. Accurate description of the molecular(More)
The complexes of HXeI with hydrogen halides HY (Y = Br and I) are studied computationally and experimentally in a xenon matrix. The calculations at the CCSD(T)∕def2-TZVPPD level of theory predict several energy minima for the HXeI···HY complexes with interaction energies from -4.69 to -0.23 kcal mol(-1). We have identified three bands of the HXeI···HI(More)
Protonacceptor properties of the HOO radical were investigated previously by means of ab initio as well as topological Atoms in Molecules (AIM) and Electron Localization Function (ELF) methods. It was pointed out that in the radical there are three nonequivalent positions most susceptible to protonation, and on this basis three structures of possible(More)
The complexes of HCO with water are prepared in a Kr matrix and characterized by IR spectroscopy with the aid of ab initio calculations. The calculations at the UCCSD(T)/aug-cc-pVTZ level of theory predict three structures of the HCO···H2O complex. In the "linear" structure I, a hydrogen atom of water interacts with the oxygen atom of HCO. In structure II,(More)
We study the reaction of atomic hydrogen with formic acid and characterize the radical products using IR spectroscopy in a Kr matrix and quantum chemical calculations. The reaction first leads to the formation of an intermediate radical trans-H2COOH, which converts to the more stable radical trans-cis-HC(OH)2via hydrogen atom tunneling on a timescale of(More)
The nature of chemical bonding in caged cycloalkanes CnXn, CnFn(-•), (n = 4, 8, 20; X = H, F), and C10X16, C10F16(-•), (X = H, F) has been investigated using topological analysis of the ELF function, electron density, and the Laplacian of electron density at density functional theory (DFT) level. The bonding analysis performed for the perfluorinated radical(More)