A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra
Popis výsledku v původním jazyce
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
Název v anglickém jazyce
A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra
Popis výsledku anglicky
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
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
—
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2015
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
—
Svazek periodika
21
Číslo periodika v rámci svazku
34
Stát vydavatele periodika
DE - Spolková republika Německo
Počet stran výsledku
12
Strana od-do
12136-12147
Kód UT WoS článku
000359299700029
EID výsledku v databázi Scopus
2-s2.0-84938682210