Investigation of the reactions of U, U⁺and U²⁺with ammonia: mechanisms and topological analysis

Reaction mechanism of hydrogen cyanide catalyzed by gas‐phase titanium

“…IM2. The AIM analysis shows that a bcp (3,21) exists between the Ti and N atom, C atom, respectively, and the corresponding electrons den- To gain a more in-depth understanding of the bonding properties of the above structures, the frontier molecular orbital interaction diagrams of these structures were depicted. In Figure 5, for IM2 with approximate A" symmetry, the highest occupied molecular orbital (HOMO) is mainly con-…”

“…Topological properties of the charge density calculated at the(3,21) bond critical points for all species involved in the Ti 1HCN reaction system For initial complexes: the nonbonded ground state 3 TiNCCH 3 has C 3v linear structure, whereas, HCNATi complex is a bent structure with Cs symmetry; the TiAN bond length of HCNATi is shorter than TiNCCH 3 , the values are 1.960Å and 2.069Å, respectively, which is consistent with the AIM analysis (q(r) of TiAN bond of HCNATi is 0.104 au, whereas the value of 3 TiNCCH 3 is only 0.075 au).2. Reaction mechanism: for hydrogen transfer, there are two in the reaction of Ti with CH 3 CN, but only one in the titled reaction, which may be because the completion of insertion process of Ti into CAC bond need hydrogen transfer to break the CAC bond.…”

Can water continuously oxidize the PuO molecule? Mechanisms, topological analysis and rate constant calculations

“…As a crucial complement of experimental researches, these detailed information can reliably computed by density functional theory (DFT), and these theory methods have been successful used in the study of actinide corrosive reaction. [22][23][24][25][26][27] In 2015 and 2017, Ao 28,29 reported the existence of PuO and the formation of hyperstoichiometric PuO 2 from rst principle calculation. There results indicated that PuO is thermodynamically unstable at ambient pressure.…”

“…Our previous theoretical studies have demonstrated that such reactions are usually as two-state reactivity, which means there are intersystem crossing between the potential surfaces of different spin multiplicity. 26,27 In the work, we perform the DFT calculations combined with variational transition state theory, focusing on the investigation of detailed mechanism, topological properties and rate constants of gas phase PuO react with H 2 O molecules. From the electronic structure level, the microscopic mechanism of plutonium corrosion can be reasonably evaluated, and a reliable theoretical basis for the interpretation of the practical corrosions of plutonium will be provided.…”

Gas‐phase ammonia activation by Th, Th+, and Th2+: Reaction mechanisms, bonding analysis, and rate constant calculations

“…Using the infrared spectroscopic identification, H 2 NUH and HNUH 2 were detected as the products. In our recent theoretical studies, the ammonia activate process were investigated for U atom and U cations . We have found that the reactions took place along two reaction channels.…”