Alikhani Mohammad Esmail, Michelini Maria del Carmen, Russo Nino, Silvi Bernard
Laboratoire de Dynamique, Interactions et Réactivité (UMR 7075), Université P. et M. Curie, Paris Cedex 05, France.
J Phys Chem A. 2008 Dec 18;112(50):12966-74. doi: 10.1021/jp803269j.
Density functional theory calculations were performed to study the ability of uranium cations, U(+) and U(2+), to activate the N-N and N-O bonds of N(2)O. A close description of the reaction pathways leading to different reaction products is presented. The obtained results are compared with previous experimental works. The nature of the bonding of all the involved species and the bonding evolution along the reaction pathways was studied by means of the topological analysis of the ELF function.
进行密度泛函理论计算以研究铀阳离子U(+)和U(2+)活化N₂O的N-N和N-O键的能力。给出了导致不同反应产物的反应途径的详细描述。将所得结果与先前的实验工作进行了比较。通过对ELF函数的拓扑分析研究了所有相关物种的键合性质以及沿反应途径的键合演化。
