Premium
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)
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom