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Photoisomerization ...
Photoisomerization of Self-Assembled Monolayers of Azobiphenyls: Simulations Highlight the Role of Packing and Defects
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- Cantatore, Valentina, 1986 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Granucci, G. (författare)
- Universita di Pisa,University of Pisa
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- Rousseau, G. (författare)
- Université Paris-Sud XI,University of Paris-Sud XI
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- Padula, G. (författare)
- Universita di Pisa,University of Pisa
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- Persico, M. (författare)
- Universita di Pisa,University of Pisa
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(creator_code:org_t)
- 2016-09-28
- 2016
- Engelska.
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215 .- 1948-7185. ; 7:19, s. 4027-4031
- Relaterad länk:
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http://dx.doi.org/10...
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- We present surface hopping simulations of the photodynamics of self-assembled monolayers (SAMs) of 4'-(biphenyl-4-ylazo)-biphenyl-4-thiol (ABPT) on Au(111). We show that trans -> cis photoisomerization is suppressed because of steric hindrance in a well-ordered SAM. Photoisomerization is instead viable in the presence of defects. Two particularly important defects are the boundaries between domains of trans-ABPT molecules leaning in different directions (a line defect) and single cis molecules embedded in a SAM of trans (a point defect). Our findings explain the cooperative behavior observed during the photoisomerization of a trans-ABPT SAM, leading to large domains of pure cis and trans isomers. The line and point defects are predicted to produce different patterns of cis-ABPT molecules during the early stages of the photoconversion.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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