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Charge and energy transfer in binaphthalene molecule with two spiropyran units used for chiral molecular switches and logic gates

Sun, Mengtao LU and Ma, Fengcai (2006) In Journal of Theoretical & Computational Chemistry 5(2). p.163-174
Abstract
A new binaphthalene molecule with two spiropyran units used for chiral molecular switches and logic gates was synthesized and chaxacterized.(12) In this paper, charge and energy transfer in binaphthalene molecule with two spiropyran units are theoretically investigated with quantum chemistry method, as well as 2D and 3D real space analysis methods, since molecule construction with photoinduced electron transfer or charge transfer is one of the most frequently used pathways for building useful sensors and molecular machines. The orientation and strength of transition dipole moment in absorption spectra are obtained by 3D transition density. The orientation and results of intramolecular charge transfer on the excitation are obtained with 3D... (More)
A new binaphthalene molecule with two spiropyran units used for chiral molecular switches and logic gates was synthesized and chaxacterized.(12) In this paper, charge and energy transfer in binaphthalene molecule with two spiropyran units are theoretically investigated with quantum chemistry method, as well as 2D and 3D real space analysis methods, since molecule construction with photoinduced electron transfer or charge transfer is one of the most frequently used pathways for building useful sensors and molecular machines. The orientation and strength of transition dipole moment in absorption spectra are obtained by 3D transition density. The orientation and results of intramolecular charge transfer on the excitation are obtained with 3D charge difference densities. The electron-hole coherence and excitation delocalization in absorption spectra are investigated with 2D contour plots of transition density matrix. Overall, the computed results remain in good agreement with the relevant experimental data, and the theoretical results reveal the relationship between the function of sensor and the excited state properties of the structure and transformation of the compound, upon addition of acid and base in absorption spectra. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
charge difference density, density, transition, charge and energy transfer, electron-hole coherence
in
Journal of Theoretical & Computational Chemistry
volume
5
issue
2
pages
163 - 174
publisher
World Scientific
external identifiers
  • wos:000238808000003
  • scopus:33745022385
ISSN
0219-6336
DOI
10.1142/S0219633606002155
language
English
LU publication?
yes
id
1a147504-b8ee-4353-ba4b-9e4ea4cbda94 (old id 403992)
date added to LUP
2007-10-19 15:05:30
date last changed
2019-08-28 03:09:11
@article{1a147504-b8ee-4353-ba4b-9e4ea4cbda94,
  abstract     = {A new binaphthalene molecule with two spiropyran units used for chiral molecular switches and logic gates was synthesized and chaxacterized.(12) In this paper, charge and energy transfer in binaphthalene molecule with two spiropyran units are theoretically investigated with quantum chemistry method, as well as 2D and 3D real space analysis methods, since molecule construction with photoinduced electron transfer or charge transfer is one of the most frequently used pathways for building useful sensors and molecular machines. The orientation and strength of transition dipole moment in absorption spectra are obtained by 3D transition density. The orientation and results of intramolecular charge transfer on the excitation are obtained with 3D charge difference densities. The electron-hole coherence and excitation delocalization in absorption spectra are investigated with 2D contour plots of transition density matrix. Overall, the computed results remain in good agreement with the relevant experimental data, and the theoretical results reveal the relationship between the function of sensor and the excited state properties of the structure and transformation of the compound, upon addition of acid and base in absorption spectra.},
  author       = {Sun, Mengtao and Ma, Fengcai},
  issn         = {0219-6336},
  keyword      = {charge difference density,density,transition,charge and energy transfer,electron-hole coherence},
  language     = {eng},
  number       = {2},
  pages        = {163--174},
  publisher    = {World Scientific},
  series       = {Journal of Theoretical & Computational Chemistry},
  title        = {Charge and energy transfer in binaphthalene molecule with two spiropyran units used for chiral molecular switches and logic gates},
  url          = {http://dx.doi.org/10.1142/S0219633606002155},
  volume       = {5},
  year         = {2006},
}