A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00447638" target="_blank" >RIV/61388963:_____/15:00447638 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/chem.201500557" target="_blank" >http://dx.doi.org/10.1002/chem.201500557</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201500557" target="_blank" >10.1002/chem.201500557</a>
Alternative languages
Result language
angličtina
Original language name
A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra
Original language description
A combined experimental-computational analysis of the one- and two-photon absorption (OPA, TPA) and the electronic circular dichroism (ECD) of complex chiral shape-persistent (2,6)-pyrido[14(2)]allenoacetylenic cyclophane, (P,P,P,P)-MC[14(2)] enantiomers, sheds light on the origin of their peculiar spectral signatures. The study on MC[14(2)], which is represented in solution by three possible conformers, indicates that two of them (chair and twist) are the prevalent conformers at room temperature; the population ratio depending on the solvent. The complex shape of the red-edge of the UV and ECD spectra is qualitatively reproduced by using vibronic calculations and assigned to progressions on the ethynyl stretchings observable only in the chair and twist conformers. The picture arising from the analysis of the linear spectra is confirmed by two-photon spectroscopies, showing that they constitute valuable tools for the exploration of high-energy electronic transitions in pyridoallenoacet
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
34
Country of publishing house
DE - GERMANY
Number of pages
12
Pages from-to
12136-12147
UT code for WoS article
000359299700029
EID of the result in the Scopus database
2-s2.0-84938682210