He I photoelectron spectra and gas-phase electronic structures of end-functionalized [3]- and [5]-ladderanes.
[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.
Friscić
Tomislav
T
Department of Chemistry, University of Iowa, Iowa City, Iowa 52242-1294, USA.
Klasinc
Leo
L
Kovac
Branka
B
Macgillivray
Leonard R
LR
D003198:Computer Simulation; D003503:Cyclobutanes / Q000737:chemistry*; D004583:Electrons; D008956:Models, Chemical; D015394:Molecular Structure; D010777:Photochemistry; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry* / Q000528:radiation effects; D011789:Quantum Theory; D015203:Reproducibility of Results; D013057:Spectrum Analysis / Q000379:methods; D013696:Temperature; D014466:Ultraviolet Rays
D003503:Cyclobutanes; D011725:Pyridines