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 ...

A number of novel hydrocarbon cage systems have been designed and characterized using ab initio molecular orbital calculations at the MP2 and B3-LYP levels. In particular, equilibrium structures for five families of molecules, hemialkaplanes, hemispiroalkaplanes, alkaplanes, spiroalkaplanes and dimethanospiroalkaplanes, have been examined in detail with the aim of designing a saturated hydrocar...

Cryptostegia grandiflora, a member of Asclepiadaceae, was evaluated as a potential multi-use crop. The plant contained 14.0% protein, 6.5% oil, 6.9% polyphenol, and 2.13% hydrocarbon. The gross heat value of the species was 3878.0 cal/g, while the oil fraction was 7350.1 cal/g, and the hydrocarbon fraction was 9300.0 cal/g. The NMR spectra of the hydrocarbon fraction reveals the presence of cis...

The surface of hydrogen-terminated diamond resembles a solid hydrocarbon substrate. Interestingly, the C-H bonds on the diamond surface are not as unreactive as that of saturated hydrocarbon molecules owing to its unique surface electronic properties. The invention of C-H bond activation and C-C coupling reactions on the diamond surface allows chemists to develop powerful chemical transistors, ...

Straightor normal-chain, saturated components (even-numbered) make up 10-40% of the total fatty acids in most natural lipids. The most abundant saturated fatty acids in animal and plant tissues are straight-chain compounds with 14, 16 and 18 carbon atoms, but all the possible oddand even-numbered homologues with 2 to 36 carbon atoms have been found in nature in esterified form. They are named s...

Straightor normal-chain, saturated components (even-numbered) make up 10-40% of the total fatty acids in most natural lipids. The most abundant saturated fatty acids in animal and plant tissues are straight-chain compounds with 14, 16 and 18 carbon atoms, but all the possible oddand even-numbered homologues with 2 to 36 carbon atoms have been found in nature in esterified form. They are named s...

Ž . We investigate the use of the reaction-class approach within the integrated molecular q molecular orbital IMOMO methodology for improving energetic information of chemical reactions. We have tested this approach using two classes of hydrogen abstraction reactions. One is abstraction from saturated hydrocarbons and the other from unsaturated hydrocarbons. For saturated hydrocarbon systems, t...