A Detailed Theoretical Analysis of the 1,7-Sigmatropic Hydrogen Shift: The Möbius Character of the Eight-Electron Transition Structure

A theoretical study of the electronic st

A theoretical study of the electronic structure of transition-element carbides MnC (M=Fe, Ni, Cu, n=1, 5; and M=Ti, n=1, 7) and their interactions with an O atom by DFT methods

✍ Ramón M. Sosa; Patricia Gardiol; Gerardo Beltrame 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 157 KB 👁 2 views

Electronic structures and properties of carbides MC, M C M s 5 . Ž . Fe, Ni, Cu , and TiC and Ti C were studied using density functional methods DF , 7 7 7 chosen. Optimization of the position of the C atom in the cluster, dissociation energies, distribution of charges in the molecule, and dipolar