Fig. 3: DFT energy and bond-length calculations.
From: Metal-catalyst-free gas-phase synthesis of long-chain hydrocarbons
a Computed enthalpy-variation diagram for each step in Fig. 1a along the reaction pathway. Enthalpy is given in eV, and all the subreactions are produced spontaneously with no thermokinetic reaction barrier. b Proposed mechanisms for interruption of the growth process after C6H12 formation on a C-NP by capture of a H to form C7H15, and (c) DFT-resulting C–C-bond length (in Å) between the carbon atoms C1 and C2 binding the C-NP and the growing alkane as a function of the alkane length up to n = 30. C–C-bond lengths for the gas-phase C2H4 and C2H6 are also shown for comparative purposes. Electrophilic H attack at the C1–C2 bond leads to gas-phase CnH2n+2.
