We report on a new Pb(II) coordination polymer [Pb(HL)(NO3)2]n (1), obtained from direct reaction of Pb(NO3)2 with N'-4-(dimethylamino)benzylideneisonicotinohydrazide (HL). The sphere around the cation is built by 1,4-N,O-chelating neutral HL, six oxygen atoms three chelating nitrate anions, and pyridyl nitrogen donor symmetry related molecule. ligand HL one acting as bridging species, yield tw...

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...

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 ...

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 gas-phase structures of alkali metal cation-cytosine complexes generated by electrospray ionization are probed via infrared multiple photon dissociation (IRMPD) action spectroscopy and theoretical calculations. IRMPD action spectra of five alkali metal cation-cytosine complexes exhibit both similar and distinctive spectral features over the range of ~1000-1900 cm(-1). The IRMPD spectra of t...

•Organic molecules with inverted singlet-triplet gaps and relevant fluorescence rates•High-throughput virtual screening of synthesizable organic emitter candidates•Multiobjective optimization gaps, rates, colors•Inverted gap emitters as next generation light-emitting diodes In recent years, advances in the design enabled their integration modern digital screens. Current rely on thermally activa...

The reaction of water with octahedral bis-, tris- and tetrakis-(phosphine)tungsten, (phosphine)molybdenum and (phosphine)chromium complexes has been studied using B3LYP/def2-TZVPP level of DFT to elucidate dissociative, associative and hydride migratory insertion mechanisms for hydrogen elimination. In the dissociative mechanism, phosphine dissociation requires 19.3-28.5 kcal mol(-1) of energy....

The compounds 4,4′-bis[(E)-2-R-vinyl]-2,2′bipyridyl {R = ferrocenyl [(Fcv)2bpy], octamethylferrocenyl [(Me8Fcv)2bpy] or 4-(diphenylamino)phenyl [(Dapv)2bpy]} are used to prepare eight new complexes with ZnCl2, Zn(OAc)2, or fac-Re Cl(CO)3 centers. The recently reported complex fac-ReCl(CO)3[(Dapv)2bpy] (Horvath, R. et al. Inorg. Chem. 2013, 52, 1304) is also studied. Electronic absorption spectr...

A benchmark set of 25 rotational constants measured in the gas phase for nine molecules (termed ROT25) was compiled from available experimental data. The medium-sized molecules with 18-35 atoms cover common (bio)organic structure motifs including hydrogen bonding and flexible side chains. They were each considered in a single conformation. The experimental B0 values were back-corrected to refer...

ABSTRACT In this work, by means of quantum chemistry (Density Functional Theory (DFT), PW6B95/def2-TZVPP; DLPNO-CCSD(T)/CBS), HCN polymerization [(HCN)1 ? 4] initiated and catalysed a siloxyl radical (Si-O•) on model silica surface is analysed. Linear polymers (pHCN) are obtained mechanism at SiO• site characterized -(HC-N)- skeleton due to localization the terminal N atom attack C centre. NC h...