PL EN


Preferences help
enabled [disable] Abstract
Number of results
2000 | 98 | 5 | 525-531
Article title

Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach

Content
Title variants
Languages of publication
EN
Abstracts
EN
Density functional theory, B3-LYP with the 6-31G^{*} basis set was applied to study the structures and vibrational infrared spectra of triphenylene and the hexasubstituted triphenylene derivatives. The calculated force fields were scaled using the scaled quantum mechanical force field method. The predicted vibrational frequencies were compared with the experimental IR spectra (500-4000cm^{-1}). The spectra were interpreted and vibrational assignments were reported. This study shows that the scaled density functional force field approach enables, through the transferability of scale factors, good interpretation of vibrational spectra of large molecules.
Keywords
EN
Publisher

Year
Volume
98
Issue
5
Pages
525-531
Physical description
Dates
published
2000-11
Contributors
author
  • Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland
author
  • Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland
author
  • Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland
  • Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland
References
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv98z508kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.