An Experimental and Theoretical Study of the Gas Phase Reactions between Small Linear Alkanes and the Platinum and Iridium Atoms

Vacuum Ultraviolet Photoionization Studies of PtCH2 and H‐Pt‐CH3: A Potential Energy Surface for the Pt+CH4 Reaction

“…Carroll et al find that platinum is unique in activating methane at thermal energies. [6] Campbell confirms the reactivity of Pt, at ~3% of the collision rate. [7] These kinetics studies monitor Pt via laser-induced fluorescence, but do not observe products.…”

“…[10] Although they did not calculate the energy of the singlet-triplet crossing, an earlier calculation predicts it to occur at an energy of 5 kJ mol -1 . [6] Second order spin-orbit coupling causes these two states to interact and repel. We carried out electronic structure calculations which include this effect using spin-orbit density functional theory (SODFT) [11] in the NWChem [12] electronic structure package.…”

C–C versus C–H bond activation of propyne by Y: A DFT study

“…In the past decade, crossed molecular beam (CMBs), kinetic techniques and theoretical calculations have been carried out to study the reactions of transition metal atoms with small hydrocarbons in gas phase [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. Experimental studies indicate that the reactions of ground state Y( 2 D), Zr( 3 F), Nb( 6 D) and Mo * with hydrocarbons generally yield the C-H insertion products or dehydrogenation products [7][8][9][10], whereas C-C bond activation has only been observed in select cases, such as the reactions of Y with cyclopropane and propene [3,13,15].…”

A DFT study on the mechanism of the gas phase reaction of ground-state Y (4d15s2,2D) with 2-butyne

“…In the past decade, a number of experimental and theoretical studies have been carried out to investigate the reactivity of neutral transition metal atoms, such as Y, Zr, Nb and Mo, toward small hydrocarbons in gas phase [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. In these studies, the groundstate Y ( 2 D), Zr( 3 F), Nb ( 6 D) and Mo ( 7 S) were found to be able to activate CAH bonds in hydrocarbons containing three or less carbon atoms, generally yielding dehydrogenation products [7][8][9][10], whereas CAC bond activation products were only observed in selected cases, such as the reactions of propene and cyclopropene [3,13,15].…”