Home News About Us Contact Contributors Disclaimer Privacy Policy Help FAQ

Home
Search
Quick Search
Advanced
Fulltext
Browse
Collections
Persons
My eDoc
Session History
Login
Name:
Password:
Documentation
Help
Support Wiki
Direct access to
document ID:


          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



  history
ID: 244799.0, Fritz-Haber-Institut / Theory
Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C6-ring-containing molecules
Authors:Kolczewski, Christine; Püttner, R.; Martins, M.; Schlachter, A. S.; Snell, G.; Sant'Anna, M. M.; Hermann, Klaus; Kaindl, G.
Language:English
Date of Publication (YYYY-MM-DD):2006-01-18
Title of Journal:The Journal of Chemical Physics
Volume:124
Issue / Number:3
Start Page:034302-1
End Page:034302-13
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:We report high-resolution C 1s near-edge x-ray-absorption fine-structure (NEXAFS) spectra of the C6-ring-containing molecules benzene (C6H6), 1,3- and 1,4-cyclohexadiene (C6H8), cyclohexene (C6H10), cyclohexane (C6H12), styrene (C8H8), and ethylbenzene (C8H10) which allow us to examine the gradual development of delocalization of the corresponding π electron systems. Due to the high experimental resolution, vibrational progressions can be partly resolved in the spectra. The experimental spectra are compared with theoretical NEXAFS spectra obtained from density-functional theory calculations where electronic final-state relaxation is accounted for. The comparison yields very good agreement between theoretical spectra and experimental results. In all cases, the spectra can be described by excitations to π*- and σ*-type final-state orbitals with valence character, while final-state orbitals of Rydberg character make only minor contributions. The lowest C 1s→1 π* excitation energy is found to agree in the (experimental and theoretical) spectra of all molecules except for 1,3-cyclohexadiene (C6H8) where an energy smaller by about 0.6 eV is obtained. The theoretical analysis can explain this result by different binding properties of this molecule compared to the others.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
Identifiers:URL:http://www.fhi-berlin.mpg.de/th/th.html [For a reprint, please contact THsecretary@fhi-berlin.mpg.de]
URL:http://scitation.aip.org/getpdf/servlet/GetPDFServ... [only for subscriber]
The scope and number of records on eDoc is subject to the collection policies defined by each institute - see "info" button in the collection browse view.