Pt(0) complexes have been widely used as catalysts for important reactions, such the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an role in characterising new structures and elucidating reaction mechanisms. particular, Pt-195 NMR is fundamental, it very sensitive to ligand type oxidation state metal. present study, quantum mechanics computati...

Abstract. Carbonyls are among the most abundant volatile organic compounds in atmosphere. They central to atmospheric photochemistry as absorption of near-UV radiation by C=O chromophore can lead photolysis. If photolysis does not occur on electronic excited states, non-radiative relaxation ground state will form carbonyls with extremely high internal energy. These “hot” molecules access a rang...

to investigation non-bonded interaction of the [cuf4]2- complex inside nanoring, we focus on the single wall boron-nitride b18n18 nanoring. thus, the geometry of b18n18 nanoring has been optimized by b3lyp method with epr-ii basis set and geometry of the [cuf4]2- complex has been optimized at b3lyp method with def2-tzvp basis set and stuttgart rsc 1997 effective core potential. also electronic ...

The reaction of 2,2′-diiodo-1,1′-biphenyl (1a) with ethynyl ferrocene (2) gave trace amounts the expected 2,2′-bis(ferrocenylethynyl)-1,1′-biphenyl (3) together 9-(ferrocenyl(ferrocenylethynyl)methylene)-9H-fluorene (4), formed via a cyclization process during Sonogashira cross-coupling reaction, as major product. In contrast, similar 2,2′-diiodo-1,1′-diphenyl ether analogue 2 anticipated 2,2′-...

The role of various factors (structure, solvent, and relativistic treatment) was evaluated for square-planar 4d and 5d transition-metal complexes. The DFT method for calculating the structures was calibrated using a cluster approach and compared to X-ray geometries, with the PBE0 functional (def2-TZVPP basis set) providing the best results, followed closely by the hybrid TPSSH and the MN12SX fu...

We report a comprehensive computational benchmarking of the structural and optical properties of a bis(chelate) copper(I) guanidine-quinoline complex. Using various (TD-)DFT flavors a strong influence of the basis set is found. Moreover, the amount of exact exchange shifts metal-to-ligand bands by 1 eV through the absorption spectrum. The BP86/6-311G(d) and B3LYP/def2-TZVP functional/basis set ...

The interaction between (PNP)PdH (1); PNP = bis(2-diisopropylphosphino-4-methylphenyl)amide and different acids (CF3SO3H, HBF4∙Et2O, fluorinated alcohols formic acid) was studied in benzene or toluene as well neat by IR NMR spectroscopies. structures of hydrogen-bonded complexes were also optimized at the DFT/ωB97-XD/def2-TZVP level. nitrogen atom amidophosphine pincer ligand readily accepts pr...

ABSTRACT The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability high-resolution molecular spectroscopic data. However, due its intensive and time-consuming generation process, at present, 100 have data available, limiting new detections. Using routine quantum chemistry calculations (i.e. scaled harmonic frequency using B97-1/def2-TZVPD model with...

Coordination of Cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the B3LYP/6-311+G* and B3LYP/Def2-TZVP levels of theory using molecular models of the active site. The symmetrical coordination of Cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6MR) sites of t...

Vascular endothelial growth factor receptor-2 (VEGFR-2); a cell surface receptor for vascular endothelial growth factors, is a key pharmacological target involved in the cell proliferation/angiogenesis. It has been revealed that VEGFR-2 induces proliferation through activation of the extracellular signal-regulated kinases pathway. In this regard, targeting the VEGFR-2 has been considered as an ...