A molecular switch involving large conformational changes. a theoretical study

P. Sommer-Larsen; T. BjØRnholm; M. JØRgensen; K. Lerstrup; P. Frederiksen; K. Schaumburg; K. Brunfeldt; K. Bechgaard; S. Roth; J. Poplawski; H. Byrne; J. Anders; L. Eriksson; R. Wilbrandt; J. Frederiksen

doi:10.1080/10587259308042901

A molecular switch involving large conformational changes. a theoretical study

P. Sommer-Larsen, T. BjØRnholm, M. JØRgensen, K. Lerstrup, P. Frederiksen, K. Schaumburg, K. Brunfeldt, K. Bechgaard, S. Roth, J. Poplawski, H. Byrne, J. Anders, L. Eriksson, R. Wilbrandt, J. Frederiksen

Research output: Contribution to journal › Article › peer-review

Abstract

Ab initio and semi-empirical calculations on a supramolecular structure consisting of the electron acceptor molecule bianthrone covalently linked to the electron donor molecule 2,3-dimethyl-6-alky1-1,4-dithiafulven are prensented. The molecule may act as a molecular switch and calculations show that a charge transfer state is involved in the initial stage of the switch process. The charge recombination process is calculated to occur early in the switching process. Experimental data supports this interpretation and calculations are used as a guideline for synthetic strategies leading to molecules with improved switching properties.

Original language	English
Pages (from-to)	89-96
Number of pages	8
Journal	Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Volume	234
Issue number	1
DOIs	https://doi.org/10.1080/10587259308042901
Publication status	Published - Oct 1993
Externally published	Yes

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Sommer-Larsen, P., BjØRnholm, T., JØRgensen, M., Lerstrup, K., Frederiksen, P., Schaumburg, K., Brunfeldt, K., Bechgaard, K., Roth, S., Poplawski, J., Byrne, H., Anders, J., Eriksson, L., Wilbrandt, R., & Frederiksen, J. (1993). A molecular switch involving large conformational changes. a theoretical study. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 234(1), 89-96. https://doi.org/10.1080/10587259308042901

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title = "A molecular switch involving large conformational changes. a theoretical study",

abstract = "Ab initio and semi-empirical calculations on a supramolecular structure consisting of the electron acceptor molecule bianthrone covalently linked to the electron donor molecule 2,3-dimethyl-6-alky1-1,4-dithiafulven are prensented. The molecule may act as a molecular switch and calculations show that a charge transfer state is involved in the initial stage of the switch process. The charge recombination process is calculated to occur early in the switching process. Experimental data supports this interpretation and calculations are used as a guideline for synthetic strategies leading to molecules with improved switching properties.",

author = "P. Sommer-Larsen and T. Bj{\O}Rnholm and M. J{\O}Rgensen and K. Lerstrup and P. Frederiksen and K. Schaumburg and K. Brunfeldt and K. Bechgaard and S. Roth and J. Poplawski and H. Byrne and J. Anders and L. Eriksson and R. Wilbrandt and J. Frederiksen",

note = "Funding Information: This work was supported by the EEC ESPRIT Basic Research Actions, grant no. 3314 (MOLSWITCH), and by the Danish Materials Technological Development Programme.",

year = "1993",

month = oct,

doi = "10.1080/10587259308042901",

language = "English",

volume = "234",

pages = "89--96",

journal = "Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals",

issn = "1058-725X",

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Sommer-Larsen, P, BjØRnholm, T, JØRgensen, M, Lerstrup, K, Frederiksen, P, Schaumburg, K, Brunfeldt, K, Bechgaard, K, Roth, S, Poplawski, J, Byrne, H, Anders, J, Eriksson, L, Wilbrandt, R & Frederiksen, J 1993, 'A molecular switch involving large conformational changes. a theoretical study', Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, vol. 234, no. 1, pp. 89-96. https://doi.org/10.1080/10587259308042901

TY - JOUR

T1 - A molecular switch involving large conformational changes. a theoretical study

AU - Sommer-Larsen, P.

AU - BjØRnholm, T.

AU - JØRgensen, M.

AU - Lerstrup, K.

AU - Frederiksen, P.

AU - Schaumburg, K.

AU - Brunfeldt, K.

AU - Bechgaard, K.

AU - Roth, S.

AU - Poplawski, J.

AU - Byrne, H.

AU - Anders, J.

AU - Eriksson, L.

AU - Wilbrandt, R.

AU - Frederiksen, J.

N1 - Funding Information: This work was supported by the EEC ESPRIT Basic Research Actions, grant no. 3314 (MOLSWITCH), and by the Danish Materials Technological Development Programme.

PY - 1993/10

Y1 - 1993/10

N2 - Ab initio and semi-empirical calculations on a supramolecular structure consisting of the electron acceptor molecule bianthrone covalently linked to the electron donor molecule 2,3-dimethyl-6-alky1-1,4-dithiafulven are prensented. The molecule may act as a molecular switch and calculations show that a charge transfer state is involved in the initial stage of the switch process. The charge recombination process is calculated to occur early in the switching process. Experimental data supports this interpretation and calculations are used as a guideline for synthetic strategies leading to molecules with improved switching properties.

AB - Ab initio and semi-empirical calculations on a supramolecular structure consisting of the electron acceptor molecule bianthrone covalently linked to the electron donor molecule 2,3-dimethyl-6-alky1-1,4-dithiafulven are prensented. The molecule may act as a molecular switch and calculations show that a charge transfer state is involved in the initial stage of the switch process. The charge recombination process is calculated to occur early in the switching process. Experimental data supports this interpretation and calculations are used as a guideline for synthetic strategies leading to molecules with improved switching properties.

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JF - Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals

IS - 1

ER -

A molecular switch involving large conformational changes. a theoretical study

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