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Molecular orbital study of some protonated bases

✍ Scribed by Del Bene, Janet E.; Frisch, Michael J.; Raghavachari, Krishnan; Pople, John A.


Book ID
121425669
Publisher
American Chemical Society
Year
1982
Tongue
English
Weight
831 KB
Volume
86
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES


A molecular orbital study of protonated
✍ Koichi Yamashita; Keiji Morokuma πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 484 KB

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

Molecular Orbital Studies of the Protona
✍ Hermann M. Niemeyer πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 German βš– 478 KB

## Abstract CNDO/Z, MINDO/3 and __ab initio__ molecular orbital calculations indicate that C‐protonated diazomethane is more stable than N(end)‐protonated diazomethane. Extrapolation of these results to solution chemistry as well as the kinetic references of protonation of diazomethane are discusse