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He I Photoelectron Spectra and Gas-Phase Electronic Structures of End-Functionalized [3]- and [5]-Ladderanes

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journal contribution
posted on 21.02.2008, 00:00 by Tomislav Friščić, Leo Klasinc, Branka Kovač, Leonard R. MacGillivray
[3]- and [5]-ladderanes obtained by way of template-controlled syntheses conducted in the organic solid state have been characterized via He I photoelectron (PE) spectroscopy. The results provide a first correlation with X-ray crystallographic structure data and establish the reliability of quantum chemical DFT (B3LYP/6-31G*) and ab initio HF calculations in predicting geometrical and electronic structures of molecular ladder frameworks.