2021
DOI: 10.1016/j.molstruc.2021.130055
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Excited state structure of isolated 2-cyanoindole and the binary 2-cyanoindole-(H2O)1 cluster from a combined Franck-Condon and rotational constants fit

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Cited by 3 publications
(5 citation statements)
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“…This hypothesis is based on the notion that upon electronic excitation, the cyano moiety, which is a strong electron-withdrawing group (EWG), tends to facilitate (partial) charge migration within the aromatic ring(s), leading to lengthening of the CN bond. For example, Schmitt and co-workers have shown, for several cyanoindoles, including 2-cyanoindole (2-CNI), 4-cyanoindole (4-CNI), and 5-cyanoindole (5-CNI), that the CN bond in the S 1 state is longer than that in the S 0 state and the C–C bond connecting the cyano group and the indole ring is shortened. Such a photoexcitation-induced electronic structure change is expected not only to shift ν CN to lower wavenumbers but also to significantly increase the magnitude of ε CN .…”
mentioning
confidence: 99%
“…This hypothesis is based on the notion that upon electronic excitation, the cyano moiety, which is a strong electron-withdrawing group (EWG), tends to facilitate (partial) charge migration within the aromatic ring(s), leading to lengthening of the CN bond. For example, Schmitt and co-workers have shown, for several cyanoindoles, including 2-cyanoindole (2-CNI), 4-cyanoindole (4-CNI), and 5-cyanoindole (5-CNI), that the CN bond in the S 1 state is longer than that in the S 0 state and the C–C bond connecting the cyano group and the indole ring is shortened. Such a photoexcitation-induced electronic structure change is expected not only to shift ν CN to lower wavenumbers but also to significantly increase the magnitude of ε CN .…”
mentioning
confidence: 99%
“…Experimental information exists for monohydrated indole, 2-CNI, 3-CNI, and for mono and dihydrated 5-CNI. 42,69–71 Our calculations predict that the character is the same in the mono and dihydrated systems, i.e. one additional water does not change the character.…”
Section: Resultsmentioning
confidence: 76%
“…Both experiment and theory have demonstrated that this is the case for the addition of one water molecule to isolated n -CNI with respect to indole, 2-CNI, 3-CNI, and 5-CNI. 69–71 In 5-CNI 71 it is also found that addition of a second water molecule also retains the character of L a . For 2-CNI and 3-CNI their fluorescence properties are not sensitive to the amount of water solvent.…”
Section: Resultsmentioning
confidence: 93%
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