A novel oxo-bridged, carboxylate free 'ferric wheel' was isolated with the molecular formula [FeIII8(μ-O)4(L(2-))8] (1). Magnetic susceptibility measurements suggest that the Fe(III) ions are coupled antiferromagnetically and magnetic data modelling yields J1 = -26.4 cm(-1), J2 = -170 cm(-1) which are rationalized by DFT calculation. The exchange value for of -170 cm(-1) (Fe-O(oxo)-Fe) is the l...

This paper presents a method to improve the calculation of functions which specially demand a great amount of computing resources. The method is based on the choice of a weighted primitive which enables the calculation of function values under the scope of a recursive operation. When tackling the design level, the method shows suitable for developing a processor which achieves a satisfying trad...

An ab-initio calculation based on full potential linearised augmented plane wave method of density functional theory (DFT) within the localised density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) for exchange correlation potential is performed to investigate the structural, phase transition and electronic structure of Zinc Sulfide (ZnS). A comp...

A novel direct transformation of aliphatic terminal alkynes to alkenyl nitriles through the incorporation of a nitrogen atom into the simple hydrocarbons has been reported. The usage of inexpensive copper catalyst, O2 as the sole oxidant, broad substrate scope as well as feasibility for “late-stage modification” make this protocol very promising. Mechanistic studies including DFT calculation de...

A metal-free oxidative decarbonylative coupling of aromatic aldehydes with electron-rich or electron-deficient arenes to produce biaryl compounds was developed. This novel coupling was proposed to proceed via a non-chain radical homolytic aromatic substitution (HAS) type mechanism, based on the substrate scope, ortho-regioselectivity, radical trapping experiments and DFT calculation studies. Wi...

The transition metal free catalytic hydroboration of aldehydes and ketones is very limited and has not been reported with a well-defined silicon(iv) compound. Therefore, we chose to evaluate the previously reported silicon(iv) hydride [PhC(NtBu)2SiHCl2], (1) as a single component catalyst and found that it catalyzes the reductive hydroboration of a range of aldehydes with pinacolborane (HBpin) ...

A Rh(iii) catalyzed formal [4 + 2 + 2] cyclization of N-pivaloyloxybenzamides 1 with 1,6-allene-enes 2 by C-H functionalization is reported. The reactions occur at room temperature and are compatible with air and moisture with a tolerance of many synthetically useful functional groups. The follow-up modifications of the products have been demonstrated. After careful mechanistic studies and DFT ...

In our recent paper, we tried to rationally understand previous results of modeling hydrogen adsorption in pure single-walled carbon nanotubes ~SWNTs!, including the results of Cheng et al., by doing simpler calculations that a large percentage of the community can perform and check. For this purpose all the raw data of our calculations were put on the web. Cheng et al.’s comments do not seem t...

Certain vector sequences in Hermitian or in Hilbert spaces, can be orthogonalized by a Fourier transf‘orm. In the Anite-dimensional case, the discrete Fourier transform OFT) accomplishes the orthogonalization. The property of a vector sequence which allows the orthogonalization of the sequence by the DFT, called circular stationarity (CS), is discusped inthis paper. Applying the DFT to a given ...