Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Photochemistry of bromofluorobenzenes

Borg, OA ; Liu, Ya-Jun LU ; Persson, Petter LU ; Lunell, S ; Karlsson, D ; Kadi, M and Davidsson, J (2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(22). p.7045-7056
Abstract
The photochemistry of low lying excited states of six different fluorinated bromobenzenes has been investigated by means of femtosecond laser spectroscopy and high level ab initio CASSCF/CASPT2 quantum chemical calculations. The objective of the work was to investigate how and to what extent light substituents, position on the benzene ring and number, would influence the dissociation mechanism of bromobenzene. In general, the actual position of a fluorine atom affects the dissociation rate to a less extent than the number of fluorine atoms. A clear connection between a lowering of a repulsive pi sigma* relative to a bound pi pi* state and the number of fluorine substituents exists, and the previously suggested model of coupling between... (More)
The photochemistry of low lying excited states of six different fluorinated bromobenzenes has been investigated by means of femtosecond laser spectroscopy and high level ab initio CASSCF/CASPT2 quantum chemical calculations. The objective of the work was to investigate how and to what extent light substituents, position on the benzene ring and number, would influence the dissociation mechanism of bromobenzene. In general, the actual position of a fluorine atom affects the dissociation rate to a less extent than the number of fluorine atoms. A clear connection between a lowering of a repulsive pi sigma* relative to a bound pi pi* state and the number of fluorine substituents exists, and the previously suggested model of coupling between dissociation rate and relative location of bound and repulsive state still holds for these molecules. A more elaborate examination of the electronic structure of the excited states in bromobenzenes than previously reported is presented. (Less)
Please use this url to cite or link to this publication:
author
; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
110
issue
22
pages
7045 - 7056
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000237951500005
  • scopus:33745440758
ISSN
1520-5215
DOI
10.1021/jp0600864
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Chemical Physics (S) (011001060)
id
988e1888-4930-492e-bce3-97f1f9a88aa6 (old id 407407)
date added to LUP
2016-04-01 16:47:03
date last changed
2021-04-20 03:47:28
@article{988e1888-4930-492e-bce3-97f1f9a88aa6,
  abstract     = {The photochemistry of low lying excited states of six different fluorinated bromobenzenes has been investigated by means of femtosecond laser spectroscopy and high level ab initio CASSCF/CASPT2 quantum chemical calculations. The objective of the work was to investigate how and to what extent light substituents, position on the benzene ring and number, would influence the dissociation mechanism of bromobenzene. In general, the actual position of a fluorine atom affects the dissociation rate to a less extent than the number of fluorine atoms. A clear connection between a lowering of a repulsive pi sigma* relative to a bound pi pi* state and the number of fluorine substituents exists, and the previously suggested model of coupling between dissociation rate and relative location of bound and repulsive state still holds for these molecules. A more elaborate examination of the electronic structure of the excited states in bromobenzenes than previously reported is presented.},
  author       = {Borg, OA and Liu, Ya-Jun and Persson, Petter and Lunell, S and Karlsson, D and Kadi, M and Davidsson, J},
  issn         = {1520-5215},
  language     = {eng},
  number       = {22},
  pages        = {7045--7056},
  publisher    = {The American Chemical Society (ACS)},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Photochemistry of bromofluorobenzenes},
  url          = {http://dx.doi.org/10.1021/jp0600864},
  doi          = {10.1021/jp0600864},
  volume       = {110},
  year         = {2006},
}