Calvo-Losada Saturnino, Pino María Soledad, Quirante José Joaquín
Departamento de Química Física, Facultad de Ciencias, Universidad de Málaga, Campus de Teatinos, s/n., 29071, Málaga, Spain,
J Mol Model. 2014 Apr;20(4):2187. doi: 10.1007/s00894-014-2187-7. Epub 2014 Mar 25.
New density functional theory (DFT) calculations show that the nature of the mechanism for the classical copper-catalyzed cycloaddition of azide to terminal alkynes--widely known as the CuAAC reaction--also depends on the ligands attached to Cu(I). Further, the topological evolution of the charge density, ρ (r), the laplacian of ρ (r), ∇²ρ(r), and its gradient field along the reaction coordinate shed light on the regioselectivity of the process. The performance of most suitable functionals for DFT calculations in this kind of system was tested.
新的密度泛函理论（DFT）计算表明，经典的铜催化叠氮化物与末端炔烃的环加成反应机制——即广为人知的CuAAC反应——的本质也取决于与Cu（I）相连的配体。此外，电荷密度ρ（r）、ρ（r）的拉普拉斯算子∇²ρ（r）及其沿反应坐标的梯度场的拓扑演化揭示了该过程的区域选择性。测试了在这类体系中进行DFT计算时最合适的泛函的性能。
