The gas phase structures of tungsten chlorides: density functional theory calculations on WCl6, WCl5, WCl4, WCl3 and W2Cl6 †

12 Chromium, molybdenum and tungsten

“…Thus, the proposed structures remain open to question. 166 The crystal structure has been determined for [Et . Several reactions of these complexes with various P-and N-donor ligands are described.…”

Interpreting the electronic structure of the hydrogen-bridge bond in B2H6 through a hypothetical reaction

“…Diborane is one of the typical molecules in borane compounds, the structure of diborane has been extensively characterized by various approaches [6], and the history of how the structure of diborane was understood can now be inferred from essays by Laszlo [7] and Murli [8]. In recent years, there are still many research papers related with diborane, such as the dissociation of diborane [9], chemical vapor deposition of boron films from diborane [10,11], the gas Phase Chemistry of diborane mixture [12], electron momentum spectroscopy of diborane [13], molecular dynamics of diborane [14,15], the interactions between diborane and p orbitals [16], the interaction between a borane system and benzene molecules in a molecular crystal [17], the substitution effects of diborane on the interaction with borazine (inorganic benzene) [18] and related diborane-like molecules [19][20][21][22][23][24].…”

Mass Spectrometric Investigations of the Dissociation of [C@W6Cl17]− Ions in the Gas Phase

“…Using highly correlated CCSD(T)/TZVPP methods24 a Δ E value of 337 kJ mol −1 is obtained which is close to the values calculated by the DFT methods mentioned above (334 kJ mol −1 ) 25. 26 Therefore, the dissociation energies determined by DFT methods in equation (1) should be an adequate basis for the discussion of the experimentally found results: Δ E 1 =196 kJ mol −1 , Δ E 2 =63 kJ mol −1 , and Δ E 3 =256 kJ mol −1 .…”