Premium
Electronic structure of the 6+6 dimer of tropone
Author(s) -
Reingold I. D.,
Kowalski J. A.,
Cummings G. C.,
Gleiter R.,
Lange H.,
Lovell S.,
Kahr B.,
Aflatooni K.,
Burrow P. D.,
Gallup G. A.
Publication year - 2006
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1108
Subject(s) - tropone , chemistry , dimer , ring (chemistry) , atomic orbital , ionization , electronic structure , computational chemistry , ion , ionization energy , x ray photoelectron spectroscopy , water dimer , ground state , electron , crystallography , atomic physics , molecule , stereochemistry , nuclear magnetic resonance , organic chemistry , physics , quantum mechanics , hydrogen bond
Photoelectron and electron transmission (ET) spectroscopy were used to determine the ionization potentials and vertical electron attachment energies, respectively, of the 6 + 6 dimer of tropone. These measurements are combined with electronic structure calculations to provide insight into the extent of the coupling between the two cycloheptadienone ring systems. The ground state anion is predicted to be slightly stable as a consequence of the interaction between the π * orbitals of the CO and butadiene groups. Copyright © 2006 John Wiley & Sons, Ltd.