✍ Scribed by Simon J. Dunne; Lindsay A. Summers; Ellak I. von Nagy-Felsobuki
No coin nor oath required. For personal study only.
The He I photoelectron spectra of 2‐, 3‐ and 4‐methoxypyridine are reported and interpreted in terms of a composite‐molecule model and ΔSCF/MP ionization energies. For pyridine, this ab initio method correctly locates the nitrogen lone‐pair molecular orbital with respect to experiment and shows quantitatively the importance of incorporating both correlation and relaxation effects. Comparison of experimental and ab initio ionization energies of the methoxypyridines with the semi‐empirical HAM/3 method further substantiates the utility of HAM/3 for the interpretation of photoelectron spectra.
📜 SIMILAR VOLUMES
The high-resolution He 584 A photoelectron spectra of ten diuanaphthalenes are presented. The ordering of the n orbit& and the nitrogen "lone-pair" orbitals is discussed. Several semi-empirical quantum-chemical calculation methods have been screened against the esperimentd evidence.
## Abstract The He I photoelectron spectra of tetramethylcyclopentane‐1,2,3‐trione **1**, 4,4,6,6‐tetramethylcyclohexane‐1,2,3‐trione **2**, bicyclo[1.2.3]octane‐2,3,4‐trione **3**, bicyclo[2.2.3]nonane‐2,3,4‐trione **4** and anhydrous ninhydrine **5** are presented. The assignment of the first two