C and Oprotonated formaldonitrone was studied at the 6-31G*//6-31G* level of Hartree-Fock theory. The Oprotonated formaldonitrone was found to exist in an unexpected skewed conformation which was found to be 23.9 kcal mol-1 more stable than Cprotonated formaldonitrone. A high barrier of 96.9 kcal mol-1 was found to exist for the antarafacial 1,3-hydrogen migration between the C and Oprotonated formaldonitrones.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry