The mass-resolved spectrum indicates that only one conformation contributes to sharp peaks observed in the S1←S0 resonance two-photon ionization (R2PI) spectrum. However, geometry optimizations at the MP2/cc-pVDZ level suggest that two conformational isomers are stable: a head-to-head conformation with a single NHN hydrogen bond and a head-to-tail conformation with double NH2π hydrogen bonds. The calculations show that the head-to-tail conformation is more stable by 1.18kcalmol-1.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry