A ring-shaped molecule may possess a cavity because of its three-dimensional structure. This cavity can accommodate a guest molecule if its size (configuration) is adequate for the cavity, while it ...
A systematic and comprehensive semiempirical, Hartree-Fock (HF) ab initio, and B3LYP density functional theory (DFT) study was conducted on the relative thermodynamic properties of various linear and ...
A leading synthetic challenge for chemists is how to precisely target a single C–H bond for reaction among many similar-looking ones in an organic molecule. Carefully crafted transition-metal ...
ABSTRACT Future synthetic diesel fuels will likely involve mixtures of straight and branched alkanes, possibly with aromatic additives to improve lubricity and durability. To simulate these future ...
n-alkane gas molecule can be captured because of its molecular shape (configuration) for the cavity of pillar[5]arene, whereas branched alkane molecule cannot. Disclaimer: AAAS and EurekAlert! are not ...
An unsolved challenge in catalysis is the efficient and selective functionalization of simple alkanes and plentiful hydrocarbon feedstocks. One promising approach since the late 1990’s is the use of ...
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