English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Theoretical study of new acceptor and donor molecules based on polycyclic aromatic hydrocarbons

Naghavi, S. S., Gruhn, T., Alijani, V., Fecher, G. H., Felser, C., Medjanik, K., et al. (2011). Theoretical study of new acceptor and donor molecules based on polycyclic aromatic hydrocarbons. Journal of Molecular Spectroscopy, 265(2), 95-101. doi:10.1016/j.jms.2010.12.004.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Naghavi, S. Shahab1, Author
Gruhn, Thomas1, Author
Alijani, Vajiheh1, Author
Fecher, Gerhard H.1, Author
Felser, Claudia2, Author           
Medjanik, Katerina1, Author
Kutnyakhov, Dmytro1, Author
Nepijko, Sergej A.1, Author
Schönhense, Gerd1, Author
Rieger, Ralph1, Author
Baumgarten, Martin1, Author
Müllen, Klaus1, Author
Affiliations:
1external, ou_persistent22              
2External Organizations, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: Functionalized polycyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor molecules, a set of new PAHs has recently been investigated experimentally using ultraviolet photoelectron spectroscopy (UPS). In this work, the electronic structure of the PAHs is studied theoretically with the help of B3LYP hybrid density functionals. Using the Delta SCF method, electron binding energies have been determined which affirm, specify and complement the UPS data. Symmetry properties of molecular orbitals are analyzed for a categorization and an estimate of the related signal strength. While sigma-like orbitals are difficult to detect in UPS spectra of condensed film, calculation provides a detailed insight into the hidden parts of the electronic structure of donor and acceptor molecules. In addition, a diffuse basis set (6-311++G**) was used to calculate electron affinity and LUMO eigenvalues. The calculated electron affinity (EA) provides a classification of the donor/acceptor properties of the studied molecules. Coronene-hexaone shows a high EA, comparable to TCNQ which is a well-known classical acceptor. Calculated HOMO-LUMO gaps using the related eigenvalues have a good agreement with the experimental lowest excitation energies. TD-DFT also accurately predicts the measured optical gap. (c) 2010 Elsevier Inc. All rights reserved.

Details

show
hide
Language(s):
 Dates: 2011-02-01
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000288283000007
DOI: 10.1016/j.jms.2010.12.004
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Molecular Spectroscopy
  Other : JMS
  Abbreviation : J. Mol. Spectrosc.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Elsevier B. V.
Pages: - Volume / Issue: 265 (2) Sequence Number: - Start / End Page: 95 - 101 Identifier: ISSN: 0022-2852
CoNE: https://pure.mpg.de/cone/journals/resource/954922646043