English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
 Local TagsRelease HistoryDetailsSummary
  [2.2]Paracyclophane: theoretical study of its lower excited states and of the zero-field splitting parameters D

Vogler, H. (1982). [2.2]Paracyclophane: theoretical study of its lower excited states and of the zero-field splitting parameters D. Molecular Physics, 47(5), 1179-1193. doi:10.1080/00268978200100872.

Item is

 

show all hide all

Basic

show hide
Item Permalink: https://hdl.handle.net/21.11116/0000-0005-11B1-F Version Permalink: https://hdl.handle.net/21.11116/0000-0005-11B2-E
Genre: Journal Article

Files

show Files
hide Files
:
MolPhys_47_1982_1179.pdf (Any fulltext), 1017KB
 
File Permalink:
-
Name:
MolPhys_47_1982_1179.pdf
Description:
-
OA-Status:
Visibility:
Restricted (Max Planck Institute for Medical Research, MHMF; )
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show
hide
Locator:
https://www.tandfonline.com/doi/pdf/10.1080/00268978200100872?needAccess=true (Any fulltext)
Description:
-
OA-Status:
Locator:
https://doi.org/10.1080/00268978200100872 (Any fulltext)
Description:
-
OA-Status:

Creators

show
hide
 Creators:
Vogler, Helmut1, Author           
Affiliations:
1Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society, ou_1497706              

Content

show
hide
Free keywords: -
 Abstract: The lower excited singlet and triplet states and the zero-field splitting parameters D of [2.2]paracyclophane are studied within a semiempirical π theory which takes into account overlap effects between the two benzene rings, transanular and through-bond interaction via the methylene bridges. Whereas the singlet energies depend strongly on the through-bond interaction and the mutual polarization of σ core and π system this is not the case for the energies and zero-field splitting parameters D of the two lowest triplet states. The deformations of the benzene rings in [2.2]paracyclophane lead only to a small decrease of the excitation energies of about 0·2 eV. The D parameter can be written as a sum D = DA + DB + DAB with the intrasubunit contributions DA and DB of the conjugated subunits A and B of the phane and an intersubunit term DAB . We demonstrate that the deformations reduce the intrasubunit terms DA and DB and that they are crucial for the decrease of the D values of [2.2]paracyclophane with respect to p-xylene. The difference between the D values of the first and second triplet states is governed by the intersubunit term DAB which has a different sign in the two states. However, this difference does not depend markedly on the transanular interaction. A further reduction of DA and DB in the first triplet state only is caused by transanular interaction by means of symmetrical charge-transfer terms in the wavefunction.

Details

show
hide
Language(s): eng - English
 Dates: 1982-05-191982-07-061982
 Publication Status: Issued
 Pages: 16
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268978200100872
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Molecular Physics
  Other : Mol. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: 47 (5) Sequence Number: - Start / End Page: 1179 - 1193 Identifier: ISSN: 0026-8976
CoNE: https://pure.mpg.de/cone/journals/resource/954925264211