A DFT study for the regioselective 1,3-dipolar cycloadditions of nitrile N-oxides toward alkynylboronates

2003/10/15 by José A. Sáez, J.A. Sáez, Manuel Arnó +2
Chemistry · #Organic Chemistry Cycloaddition Reactions #Cyclopropane Reaction Mechanisms #Synthesis and Biological Evaluation

paper · doi:10.1016/j.tet.2003.09.050

Citations

• Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
• Formulation of the reaction coordinate
• Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors