The structures of isomers of protonated NzO in the ground state are determined by the ab initio MP2 gradient method with a 6-3 IG\* basis set. Calculations at the MP4SDQ16-3 I lG\*\* level predict that the 0-protonated NZO is the most stable isomer and is lower in energy by 7.1 kcahmol than the N-pr
A theoretical study of protonated N2O
β Scribed by Mark Vincent; Ian H. Hillier
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 208 KB
- Volume
- 130
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Ab initio MO calculations predict the preferred site of protonation of NzO to be at the oxygen atom, and yield a structure of N?OH+ and protonation energies in excellent accord with experiment.
π SIMILAR VOLUMES
Ab initio molecular orbital calculations have been used to determine the structure of protonated ozone. Four stable minima were found on the 03H+ singlet potential energy surface. Three forms correspond to ozone protonated at the central oxygen ((22") or at the terminal oxygen (two C, isomers, E and
Ab initio self-consistent-field molecular orbital calculations have been carried out for the C,H,, ( n = 3 to 6) cycloakanes and various conformers of their protonated forms. The calculated protonation energies for the sequence of conformers of the protonated forms follow the experimentally observed
We present high-level density functional calculations (DFT) on the unknown I 2 O molecule. The results suggest that the compound may be sufficiently stable for detection and synthesis. Our results also suggest that the DFT method is a reliable and computationally cheap alternative to G2, for estimat
## Thermochemical and mechanistic aspects of tautomerization resulting from proton transfer in [2,2'-bipyridyl]-3,3'-diol have been investigated by ab initio computations. From a classical point of view, complete characterization of energy minima and first-order saddle points indicates that proton