Location of Repository

Ab initio and electron spectroscopy study of carbonyl derivatives

By Derek Jones, Alberto Modelli, Paulo R. Olivato, Maurizio Dal Colle, Marcello de Palo and Giuseppe Distefano

Abstract

The bands present in the low ionisation energy region (Ei[less-than-or-eq] 12 eV) of the He I photoelectron spectra, and the low energy resonances of the electron transmission spectra of some substituted carbonyls XC(O)R (X = Et2N, alkyl, EtS and EtO; R = Me and CH2SR) have been assigned to the corresponding molecular orbitals by comparison with the assignments reported for simple related molecules. Fully optimized 3-21G ab initio calculations reproduce the assignment of the spectra and available geometric parameters and therefore have been used to determine the electronic charge distribution among the various atoms and groups in the studied compounds. A combined analysis of the theoretical and experimental data provides a detailed understanding of the electronic interaction among the X, CO and R groups in the molecules studied

Year: 1994
DOI identifier: 10.1039/P29940001651
OAI identifier: oai:iris.unife.it:11392/1733526
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • http://hdl.handle.net/11392/17... (external link)
  • Suggested articles


    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.