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Photoelectron Spectra and Electronic Structures of Some Cyanocyclopropanes
Author(s) -
Rademacher Paul
Publication year - 2004
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.200300734
Subject(s) - chemistry , vicinal , x ray photoelectron spectroscopy , atomic orbital , spectral line , bond length , ring (chemistry) , crystallography , computational chemistry , molecular orbital , electronic structure , stereochemistry , molecule , nuclear magnetic resonance , organic chemistry , electron , crystal structure , physics , quantum mechanics , astronomy
The molecular structures of four cyanocyclopropanes 1 − 4 have been investigated by DFT B3LYP calculations. PE spectra of trans ‐ and cis ‐1,2‐dicyanocyclopropane ( 3 and 4 ) have been measured and analysed by semiempirical PM3 and B3LYP calculations. For compounds 1 − 4 a linear relationship, Δ IP ψ = 0.218 Δ r , between Δ IP ψ (in eV), the difference in the IP s associated with the Walsh orbitals ψ S and ψ A of the three‐membered ring, and Δ r (in pm), the difference of vicinal and distal C−C bond lengths, is established. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)