Competitive activation of C–H and C–X bonds in gas phase reaction of Pt with CH2FCl: A DFT study

New Fluorescence Domain “Excited Multimer” Formed upon Photoexcitation of Continuously Stacked Diaroylmethanatoboron Difluoride Molecules with Fused π‐Orbitals in Crystals

“…This relationship is in accord with the general tendency that meltingp oints of organic compounds become higher when intermoleculara ttractivef orces, such as those arising from bonding orbitali nteractions, becomelarger in crystals. [51][52][53][54] Thus, the relationship suggestst hat intermolecular orbital interactions elongate l FL,C of 1a-gBF 2 .N ote that the S 0 -S 1 electronic transitions in the molecular arrays of 1fBF 2 and 1gBF 2 do not contribute to the FL emission because they are forbidden.T hus, other allowed S 0 -S n transitions are involved in FL emission of 1fBF 2 and 1gBF 2 . In fact, meltingp oints and experimentallyd etermined energies for fluorescencee mission of 1a-gBF 2 in crystals( E FL,C ), which were calculated from l FL,C ,a lso show linear relationships, except in the cases of 1fBF 2 and 1gBF 2 (Figure 8b).…”

Theoretical investigation on acetylene cyclotrimerization catalysed by TiO2 and Ti

“…Intermediates and transition states are investigated to expose the impacts on the kinetic information of the entire reaction process. δE (given in Gibbs energies), playing an important role in the apparent activation energy of the cycling process, is computed . The catalytic performances of Ti and TiO 2 are assessed, compared with the theoretical values of δE and TOF, which are the apparent activation energy and can be used to evaluate the performance of a catalyst.…”