let $mathcal{a}$ be a banach algebra and $mathcal{m}$ be a banach $mathcal{a}$-bimodule. we say that a linear mapping $delta:mathcal{a} rightarrow mathcal{m}$ is a generalized $sigma$-derivation whenever there exists a $sigma$-derivation $d:mathcal{a} rightarrow mathcal{m}$ such that $delta(ab) = delta(a)sigma(b) + sigma(a)d(b)$, for all $a,b in mathcal{a}$. giving some facts concerning general...

The potential energy curve of the ground state of Mn(2) has been studied using a systematic sequence of complete active spaces. Deficiencies of the routinely used active space, built from atomic 4s and 3d orbitals, has been identified and discussed. It is shown that an additional sigma(g) orbital, originating from the atomic virtual 4p(z) orbitals, is essential for a proper description of stati...

The origin of O-H vibrational red-shifts observed experimentally in (H2O)n(-) clusters is analyzed using electronic structure calculations, including natural bond orbital analysis. The red-shifts are shown to arise from significant charge transfer and strong donor-acceptor stabilization between the unpaired electron and O-H sigma* orbitals on a nearby water molecule in a double hydrogen-bond-ac...

Density functional calculations with the B3PW91 functional have been carried out on the TpRh(CNMe) species [Tp = HB(pyrazolyl)(3)] as a model for Tp'Rh(CNCH(2)CMe(3)) [Tp' = HB(3,5-dimethylpyrazolyl)(3)] in interaction with propane. Two sigma complexes have been found as minima coordinated through either a methyl or a methylene C H bond, the former being more stable. The approach of the alkane ...

A monomeric allosteric haemoglobin from Chironomus thummi thummi was reconstituted with 57Fe-haem. This reconstituted haemoglobin was found to be identical to the non-reconstituted material with regard to the O2-binding properties and the visible spectra. The 270 MHz proton magnetic resonance of the bis (cyano)-57Fe-haemin shows that the reconstituted haem is identical with the non-reconstitute...

The reaction of the bifunctional organic molecule 1-(dimethylamino)-2-propyne (DMAP) on the Si(100) surface has been investigated by density functional calculations employing a two-dimer cluster model. We found that, once in the physisorbed dative bonded well (-20.0 kcal mol(-1)), DMAP can proceed via a number of pathways, involving the formation of Si-C sigma bonds, which lead to thermodynamic...

The photoinduced hydrogen (or deuterium) detachment reaction of thiophenol (C(6)H(5)SH) or thiophenol-d(1) (C(6)H(5)SD) pumped at 243 nm has been investigated using the H (D) ion velocity map imaging technique. Photodissociation products, corresponding to the two distinct and anisotropic rings observed in the H (or D) ion images, are identified as the two lowest electronic states of phenylthiyl...

The reductive coupling of the bridging phosphide and the adjacent [sigma]-alkynyl moieties in [Pt2(mu-P(t)Bu2){mu,eta1:eta2-C(Ph)CH2}(C[triple bond]C-Ph)(CO)(P(t)Bu2H)(Br)] is promoted by bromide abstraction and is reversed by adding N(n)Bu4Br.

The local reactivity of hydrogenated platinum clusters (Pt clusters) has been studied using the regional density functional theory method. We observed that antibond orbitals constitute the preferable binding site for hydrogen molecules H(2). Those sites are characterized by lowered electronic chemical potential and strong directionality and exhibit electrophilic nature. The platinum-dihydrogen ...

Herewith please find corrected structures for Figure 8 in our paper published in Sensors in 2010 [1]. The structure for 17α-ethynylestradiol used for the analysis is shown below: With product number E4876-1G from sigma Aldrich. The corrected structure of naphthalene is below with no double bond in between carbon 2 and 7.