2021
DOI: 10.1021/acs.jpca.1c02570
|View full text |Cite
|
Sign up to set email alerts
|

Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole

Abstract: The near-edge X-ray absorption fine structure (NEXAFS) spectra of indole, 2,3-dihydro-7-azaindole, and 3-formylindole in the gas phase have been measured at the carbon and nitrogen K-edges. The spectral features have been interpreted based on density functional theory (DFT) calculations within the transition potential (TP) scheme, which is accurate enough for a general description of the measured C 1s NEXAFS spectra as well as for the assignment of the most relevant features. For the nitrogen K-edge, the agree… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1

Citation Types

2
4
0

Year Published

2021
2021
2024
2024

Publication Types

Select...
6

Relationship

2
4

Authors

Journals

citations
Cited by 7 publications
(6 citation statements)
references
References 69 publications
2
4
0
Order By: Relevance
“…The p-polarized N K-edge spectrum (Figure a) presents the most intense peak at 398.95 eV (peak A), which can be associated with a N 1s → π* transition, localized solely on the pyridinic nitrogen (CN-C), in full agreement with gas-phase measurements on pyridine and azaindole . From comparison with the literature on pyrrole, azaindole, and imidazole, we may associate the broad and asymmetric resonance peak at 402.05 eV (peak C) with the lowest energy contribution from the pyrrolic nitrogen atom, corresponding to a N 1s → π* (N–H) transition. The assignment of the small absorption feature at 400.36 eV (peak B) is less straightforward.…”
Section: Resultssupporting
confidence: 80%
“…The p-polarized N K-edge spectrum (Figure a) presents the most intense peak at 398.95 eV (peak A), which can be associated with a N 1s → π* transition, localized solely on the pyridinic nitrogen (CN-C), in full agreement with gas-phase measurements on pyridine and azaindole . From comparison with the literature on pyrrole, azaindole, and imidazole, we may associate the broad and asymmetric resonance peak at 402.05 eV (peak C) with the lowest energy contribution from the pyrrolic nitrogen atom, corresponding to a N 1s → π* (N–H) transition. The assignment of the small absorption feature at 400.36 eV (peak B) is less straightforward.…”
Section: Resultssupporting
confidence: 80%
“…The analysis of the TDDFT eigenvectors highlights that CAM-B3LYP yields a stronger coupling among (1h1p) core excitations compared to B3LYP, furthermore it describes more appropriately the several σ* valence–Rydberg transitions that contribute to the N 1s spectrum. This is consistent with the capability of the range-separated functionals, such as CAM-B3LYP, to better describe the Rydberg excitations compared to the B3LYP functional. , The present results therefore prove the effectiveness of the TDDFT/CAM-B3LYP computational scheme in describing the N 1s core excitations confirming what emerged in a previous theoretical investigation on the N 1s NEXAFS spectra of indole and its derivatives …”
Section: Nexafs Spectrasupporting
confidence: 91%
“…59,60 The present results therefore prove the effectiveness of the TDDFT/CAM-B3LYP computational scheme in describing the N 1s core excitations confirming what emerged in a previous theoretical investigation on the N 1s NEXAFS spectra of indole and its derivatives. 61 It is important to point out that the nature of the main transitions contributing to the N 1s spectrum does not change in passing from the DFT-TP to the TDDFT approach, as can be deduced by a careful analysis of the results reported in Tables S2 and S3 of the Supporting Information. This is an important issue taking into account that the strong configuration mixing of TDDFT/CAM-B3LYP results, which provide the best description of the N 1s spectrum, makes more complex the assignment of the experimental features, and it is therefore useful to take advantage of the DFT-TP results which provide a key for the interpretation of the spectrum in terms of single particle description.…”
Section: ■ Nexafs Spectramentioning
confidence: 92%
See 1 more Smart Citation
“…TD-DFT is an effective method to study excited states in complex systems. Currently, TD-DFT is widely used to describe of Rydberg states 5,. Overall full UV-vis absorption spectra of Au n (…”
mentioning
confidence: 99%