In this work, we used microwave irradiation conditions to synthesize β-enaminonitrile (4), which was affirmed using single crystal X-ray diffraction and the different spectral data. Two tumor cell lines, MCF-7 MCF-7/ADR, as well two normal HFL-1 WI-38, were assess anticancer activity of compound 4. The studied molecule exhibited potent efficacy against MCF-7/ADR lines compared with reference dr...

In this work, several new examples of rare Au(III)Au(III) aurophilic contacts are reported. A series of gold(iii) double salts and complexes, viz. [AuX2(L)][AuX4] (L = 2,2'-bipyridyl, X = Cl , Br ; L = 2,2'-bipyrimidine, X = Cl , Br ; L = 2,2'-dipyridylamine, X = Cl , Br ), [AuX3(biq)] (biq = 2,2'-biquinoline, X = Cl , Br ), [LH][AuX4] (L = 2,2'-bipyridyl, X = Cl ; L = 2,2'-bipyrimidine, X = Cl...

In the present study, the interactions of three different lithium species Li+, Li3+ and CH3Li with several different sites of the most stable tautomers of DNA nucleo-bases are presented. This investigation is based on the results of thermochemical properties, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbi...

In this work, the hydrogenation of acetylene on Pd2/g-C3N4 catalyst is investigated by density functional theory (DFT) and quantum atoms in molecules (QTAIM) calculations. The pre-reactant (R), transition states (TSs), intermediates (IMs), involved process, are characterized from point view energy structure. calculated barriers for hydrogen transfer to ethylene 6.77 12.28 kcal/mol, respectively...

UMP2 calculations with aug-cc-pVTZ basis set used to analyse intermolecular interactions in X3C···PH2Y···ClY (X = H, CH3; Y CN, NC) complexes constructed via halogen bond and single-electron pnicogen two discovered minima the potential energy surface. The first presents short P?C distances and, all cases, high interaction energies compared second one that shows long a typical weak interaction. ...

We systematically investigated iodine–metal and iodine–iodine bonding in van Koten’s pincer complex 19 modifications changing substituents and/or the transition metal with a PBE0–D3(BJ)/aug–cc–pVTZ/PP(M,I) model chemistry. As novel tool for quantitative assessment of bond strength these complexes we used local mode analysis, originally introduced by Konkoli Cremer, complemented NBO Bader’s QTAI...

The present study aims at a fundamental understanding of bonding characteristics of the C-Br and O-Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequencies at different density functional theory (DFT) and Hartree-Fock/Møller-Plesset (HF/MP2) levels have been performed. Results have been assessed an...