Theoretical study of the rhenium alkane interaction in transition metal alkane -complexes

Theoretical study of the rhenium–alkane interaction in transition metal–alkane -complexes

Metal–alkane binding energies have been calculated for [CpRe(CO)2](alkane) and [(CO)2M(C5H4)C'C(C5H4)M(CO)2](alkane), where M Re or Mn. Calculated binding energies were found to increase with the number of metal–alkane interaction sites. In all cases examined, the manganese–alkane binding energies were predicted to be significantly lower than those for the analogous rhenium–alkane complexes. Th...

Theoretical study of n-alkane adsorption on metal surfaces

Alkane coordination selectivity in hydrocarbon activation by [Tp'Rh(CNneopentyl)]: the role of alkane complexes.

The competitive activation of C-H bonds of linear, cyclic, and branched hydrocarbons using the coordinatively unsaturated 16-electron [Tp'RhL] reactive fragment have been studied (Tp' = tris-(3,5-dimethylpyrazolyl)borate; L = CNCH2CMe3). Activation of the hydrocarbons leads to the formation of Tp'Rh(L)(R)(H) alkyl complexes, which were converted to the stable chlorides immediately following the...

Quantifying dispersion interaction: A study of alkane and alkene dimers

In this study, the interaction pattern and energies of a series of hydrocarbon dimers have been investigated by using a highly reliable quantum chemical method (M06-2X/cc-pVTZ). Saturated and unsaturated hydrocarbons in both cyclic and acyclic forms have been modelled to study their interaction. These dimers are found to involve different types of noncovalent interactions such as π-π (dimer of ...

Cytochrome P450 alkane hydroxylases of the CYP153 family are common in alkane-degrading eubacteria lacking integral membrane alkane hydroxylases.

Several strains that grow on medium-chain-length alkanes and catalyze interesting hydroxylation and epoxidation reactions do not possess integral membrane nonheme iron alkane hydroxylases. Using PCR, we show that most of these strains possess enzymes related to CYP153A1 and CYP153A6, cytochrome P450 enzymes that were characterized as alkane hydroxylases. A vector for the polycistronic coexpress...