Electronic spectroscopy of phthalocyanine in a supersonic jet revisited

Schlaghaufer, Florian; Slenczka, Alkwin

doi:10.1039/d2cp02256g

Cited by 3 publications

(3 citation statements)

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“…The S 1 –S 0 transition seems to be a b-type transition, which reveals the symmetry species of the excited electronic state. The spectra measured by supersonic jet experiments 27 show a similar structure to those measured in this study. However, they conclude that the transition is 90% a-type and 10% b-type, which is not consistent with our analysis.…”

Section: Resultssupporting

confidence: 82%

“…Ab initio calculations of large molecules remain challenging because of the difficulty in constructing both the calculation method and basis functions 26 . It should be acknowledged that while this manuscript was undergoing peer review, the high-resolution spectroscopy of FBPc using a supersonic jet was reported 27 . They used a Pyrex nozzle to prevent thermal decomposition of FBPc.…”

Section: Introductionmentioning

confidence: 99%

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High-resolution spectroscopy of buffer-gas-cooled phthalocyanine

et al. 2022

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For over five decades, studies in the field of chemical physics and physical chemistry have primarily aimed to understand the quantum properties of molecules. However, high-resolution rovibronic spectroscopy has been limited to relatively small and simple systems because translationally and rotationally cold samples have not been prepared in sufficiently large quantities for large and complex systems. In this study, we present high-resolution rovibronic spectroscopy results for large gas-phase molecules, namely, free-base phthalocya-nine (FBPc). The findings suggest that buffer-gas cooling may be effective for large molecules introduced via laser ablation. High-resolution electronic spectroscopy, combined with other experimental and theoretical studies, will be useful in understanding the quantum properties of molecules. These findings also serve as a guide for quantum chemical calculations of large molecules.

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Section: Resultssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

High-resolution spectroscopy of buffer-gas-cooled phthalocyanine

et al. 2022

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“…[ 2 , 10 , 18 ] The doubling of emission lines, absent in the gas phase, has been attributed to interactions with the surrounding helium layer. [ 15b ] Additionally, van der Waals clusters of H 2 Pc with Ar n ( n = 1–4) [ 13 , 19 ] and with H 2 O [ 10c,d ] have been formed through sequential pickup within the helium nanodroplets and subjected to spectroscopic analysis. In the case of the H 2 Pc‐H 2 O clusters, three isomeric complexes displaying different electronic excitation energies have been discussed.…”

Section: Introductionmentioning

confidence: 99%

Gas‐Phase Electronic Structure of Phthalocyanine Ions: A Study of Symmetry and Solvation Effects

Bergmeister,

Ganner,

Ončák

et al. 2024

Advanced Science

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Research into and applications of phthalocyanines (Pc) are mostly connected to their intriguing electronic properties. Here, messenger‐type UV–vis spectroscopy of two metal‐free ions from the phthalocyanine family, cationic H2Pc+ and H2PcD+, along with their hydrates is performed. They show that the electronic properties of both ions can be traced to those in the conjugate base, Pc2–, however, they are affected by state splitting due to the reduced symmetry; in the H2Pc+ radical cation, a new band appears due to excitations into the singly‐occupied molecular orbital. Quantum chemical spectra modeling reproduces all important features of the measured spectra and provides insight into the nature of electronic transitions. Hydration of the ions has only a mild effect on the electronic spectra, showing the stability of the electronic structure with respect to solvation effects.

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Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine

Miyamoto,

Hiramoto,

Iwakuni

et al. 2024

The Journal of Chemical Physics

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A high-resolution absorption spectrum of the S1–S0 transition of free-base phthalocyanine was observed and analyzed with improved reliability. The spectrum, with a partially resolved rotational structure, was obtained by using the buffer-gas cooling technique and a single-mode tunable laser. Our new analysis reveals that the S1←S0000 band belongs to the a-type transition, where the electronic transition moment aligns parallel to the NH–HN direction, allowing the assignment of the S1 state to 1B3u. These results agree with a prior study using supersonic expansion and are well supported by theoretical calculations. Interestingly, the rotational constant B in the S1 state, which is often smaller than that in the ground state for typical molecules, was found to be slightly larger than that in the S01Ag state. This suggests a change in the character of π bonds with the electronic excitation.

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Electronic spectroscopy of phthalocyanine in a supersonic jet revisited

Abstract: Spectroscopic investigation of phthalocyanine in the gas phase has tremendously profitted from molecular beam spectroscopy. Isentropic expansion accomplishes to reduce the population of rovibrational states to the vibrational ground state...

Cited by 3 publications

References 51 publications

High-resolution spectroscopy of buffer-gas-cooled phthalocyanine

High-resolution spectroscopy of buffer-gas-cooled phthalocyanine

Gas‐Phase Electronic Structure of Phthalocyanine Ions: A Study of Symmetry and Solvation Effects

Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine

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