On the Correlation between Photoelectron and Electronic Spectra. Part. II : Experimental indications about the shape of lone pair orbitals | Zendy

Haselbach E. | Zendy; Schmelzer A. | Zendy

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On the Correlation between Photoelectron and Electronic Spectra. Part. II : Experimental indications about the shape of lone pair orbitals

Author(s) -

Haselbach E.,

Schmelzer A.

Publication year - 1972

Publication title -

helvetica chimica acta

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.74

H-Index - 82

eISSN - 1522-2675

pISSN - 0018-019X

DOI - 10.1002/hlca.19720550533

Subject(s) - chemistry , lone pair , atomic orbital , heteroatom , ionization , symmetry (geometry) , atomic physics , molecular orbital , ionization energy , molecular physics , computational chemistry , quantum mechanics , molecule , ring (chemistry) , physics , ion , electron , geometry , mathematics , organic chemistry

For a π‐molecular system containing two symmetry‐equivalent heteroatoms, a qualitative relationship between the difference in the n ‐ionization potentials (Δ IP ) and the difference between the n → π* excitation energies (ΔΔ E ) is derived, using semi‐localized orbitals as a basis. The comparison between Δ IP and ΔΔ E yields information about the energies and/or the shapes of the two lone pair MO's in the model system. The results provide further insight into ‘through space’ and ‘through bond’ interaction concept introduced by Hoffmann .

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