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The Electronic Structure of Pentaprismane (C 10 H 10 ), as Revealed by its Photoelectron Spectrum
Author(s) -
Honegger Evi,
Eaton Philip E.,
Shankar B. K. Ravi,
Heilbronner Edgar
Publication year - 1982
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.19820650705
Subject(s) - chemistry , atomic orbital , sequence (biology) , molecular orbital , spectrum (functional analysis) , ab initio , crystallography , electronic structure , basis set , spectral line , atomic physics , computational chemistry , density functional theory , physics , electron , quantum mechanics , molecule , biochemistry , organic chemistry
The photoelectron (PE.) spectrum of the title compound has been assigned by comparison with the PE. spectrum of cubane ( 2 ), aided by ab initio STO‐3G calculations using localized molecular orbitals. On the basis of the information available to date, the most satisfactory orbital sequence, Koopmans theorem implied, is, in descending order of energy: band system : (2e″ 2 , 3e′ 2 2e″ 1 , 3e′ 1 ); band system : 3a′ 1 (2e′ 2 , 2a″ 2 ); band : 2e′ 1 .(Sequence of orbitals in parenthesis uncertain).