Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, Turnstile, G = -1336.218090 E = -1336.30682624(-1,679.30084) IRC
The electronic structures of a series of polythiaadamantanes from thiaadamantane through 2,4,6,8,9,10-hexathiaadamantane (HTA) have been analyzed using density functional theory calculations in conjun
The gas phase methyl anion, CH3−, has been difficult to study experimentally, and the extreme basis set dependence of its molecular properties has presented a comparable challenge to theoreticians. Re
Research data underlying the manuscript "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons" Content (names of folders and files are