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Monitoring Hydrogen/Deuterium Tautomerization in Transient Isomers of Single Porphine by Highly Localized Plasmonic Field
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3282-0711
Shandong Normal Univ, Shandong Prov Key Lab Med Phys & Image Proc Techn, Sch Phys & Elect, Jinan 250014, Shandong, Peoples R China..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 17, p. 11081-11093Article in journal (Refereed) Published
Abstract [en]

Inner proton transfer between two trans isomers (tautomerization) in porphyrins plays a crucial role in many biological systems as well as molecular nanotechnology. Although the stepwise mechanism of tautomerization is well accepted, the involved intermediate cis-isomer has not been directly detected owing to its short lifetime and the extremely low intensities of corresponding hydrogen vibrations. Here, taking a single porphine as the prototype, we theoretically demonstrate that Raman intensities of the hydrogen vibrations become accessible under the highly localized plasmonic field because of the symmetry breaking effect. In addition, with the ultrafast incident excitations, we find that Raman signals of cis-porphine could be distinguished from the stable trans isomer, suggesting a general protocol for the direct characterization of transient isomers. Moreover, calculated results reveal that the position of inner hydrogen/deuterium can be unambiguously visualized from Raman images of the corresponding stretching modes, providing a unique optical means for the chemical monitoring of tautomerization in porphine and its derivatives.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 123, no 17, p. 11081-11093
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Physical Chemistry
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URN: urn:nbn:se:kth:diva-252384DOI: 10.1021/acs.jpcc.9b00398ISI: 000466988600040Scopus ID: 2-s2.0-85065302261OAI: oai:DiVA.org:kth-252384DiVA, id: diva2:1326608
Note

QC 20190618

Available from: 2019-06-18 Created: 2019-06-18 Last updated: 2019-06-18Bibliographically approved

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Xie, ZhenDuan, SaiLuo, Yi

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