The jet-cooled S0→S1 excitation spectrum of 1,6-epoxy-[10]annulene

Andrea Giugni; Roberto Eramo; Stefano Cavalieri; Giangeatano Pietraperzia; Maurizio Becucci; Cristina Gellini; Laura Moroni; Pier Remigio Salvi

doi:10.1016/S0009-2614(00)01120-9

The jet-cooled S₀→S₁ excitation spectrum of 1,6-epoxy-[10]annulene

Andrea Giugni^*, Roberto Eramo, Stefano Cavalieri, Giangeatano Pietraperzia, Maurizio Becucci, Cristina Gellini, Laura Moroni, Pier Remigio Salvi

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The excitation spectrum of 1,6-epoxy-[10]annulene in the region of the lowest electronic transition (≈417-390 nm) has been measured under supersonic expansion conditions. The observed vibronic structure, with onset at 24008 cm^-1, is discussed mostly in terms of allowed transitions. Comparison with MCSCF/CAS calculations of vibrational frequencies in S₀ and S₁ allows the assignment of several excited state fundamentals and correlation with ground state modes. Both the experimental and theoretical results point to the conclusion that equilibrium geometry changes upon excitation, with the C₁ and C₆ atoms of the molecular ring, connected by the epoxy bridge, moving slightly apart going from S₀ to S₁.

Original language	English (US)
Pages (from-to)	315-324
Number of pages	10
Journal	Chemical Physics Letters
Volume	330
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)01120-9
State	Published - Nov 10 2000
Externally published	Yes

Bibliographical note

Funding Information:
This work was supported by the Italian Consiglio Nazionale delle Ricerche (CNR), by the Ministero dell'Università e della Ricerca Scientifica e Tecnologica (MURST) and by the E.C. under the Contracts CHRX-CT-0561, ERBFMBICT961046, ERBCHRXCT930105 and ERBFMGECT950017. The authors wish to thank CINECA (Bologna, Italy) for providing an allocation of computer time.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(00)01120-9

Cite this

@article{7927c093ea104896ad563425673b03fc,

title = "The jet-cooled S0→S1 excitation spectrum of 1,6-epoxy-[10]annulene",

abstract = "The excitation spectrum of 1,6-epoxy-[10]annulene in the region of the lowest electronic transition (≈417-390 nm) has been measured under supersonic expansion conditions. The observed vibronic structure, with onset at 24008 cm-1, is discussed mostly in terms of allowed transitions. Comparison with MCSCF/CAS calculations of vibrational frequencies in S0 and S1 allows the assignment of several excited state fundamentals and correlation with ground state modes. Both the experimental and theoretical results point to the conclusion that equilibrium geometry changes upon excitation, with the C1 and C6 atoms of the molecular ring, connected by the epoxy bridge, moving slightly apart going from S0 to S1.",

author = "Andrea Giugni and Roberto Eramo and Stefano Cavalieri and Giangeatano Pietraperzia and Maurizio Becucci and Cristina Gellini and Laura Moroni and Salvi, {Pier Remigio}",

note = "Funding Information: This work was supported by the Italian Consiglio Nazionale delle Ricerche (CNR), by the Ministero dell'Universit{\`a} e della Ricerca Scientifica e Tecnologica (MURST) and by the E.C. under the Contracts CHRX-CT-0561, ERBFMBICT961046, ERBCHRXCT930105 and ERBFMGECT950017. The authors wish to thank CINECA (Bologna, Italy) for providing an allocation of computer time. ",

year = "2000",

month = nov,

day = "10",

doi = "10.1016/S0009-2614(00)01120-9",

language = "English (US)",

volume = "330",

pages = "315--324",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - The jet-cooled S0→S1 excitation spectrum of 1,6-epoxy-[10]annulene

AU - Giugni, Andrea

AU - Eramo, Roberto

AU - Cavalieri, Stefano

AU - Pietraperzia, Giangeatano

AU - Becucci, Maurizio

AU - Gellini, Cristina

AU - Moroni, Laura

AU - Salvi, Pier Remigio

N1 - Funding Information: This work was supported by the Italian Consiglio Nazionale delle Ricerche (CNR), by the Ministero dell'Università e della Ricerca Scientifica e Tecnologica (MURST) and by the E.C. under the Contracts CHRX-CT-0561, ERBFMBICT961046, ERBCHRXCT930105 and ERBFMGECT950017. The authors wish to thank CINECA (Bologna, Italy) for providing an allocation of computer time.

PY - 2000/11/10

Y1 - 2000/11/10

N2 - The excitation spectrum of 1,6-epoxy-[10]annulene in the region of the lowest electronic transition (≈417-390 nm) has been measured under supersonic expansion conditions. The observed vibronic structure, with onset at 24008 cm-1, is discussed mostly in terms of allowed transitions. Comparison with MCSCF/CAS calculations of vibrational frequencies in S0 and S1 allows the assignment of several excited state fundamentals and correlation with ground state modes. Both the experimental and theoretical results point to the conclusion that equilibrium geometry changes upon excitation, with the C1 and C6 atoms of the molecular ring, connected by the epoxy bridge, moving slightly apart going from S0 to S1.

AB - The excitation spectrum of 1,6-epoxy-[10]annulene in the region of the lowest electronic transition (≈417-390 nm) has been measured under supersonic expansion conditions. The observed vibronic structure, with onset at 24008 cm-1, is discussed mostly in terms of allowed transitions. Comparison with MCSCF/CAS calculations of vibrational frequencies in S0 and S1 allows the assignment of several excited state fundamentals and correlation with ground state modes. Both the experimental and theoretical results point to the conclusion that equilibrium geometry changes upon excitation, with the C1 and C6 atoms of the molecular ring, connected by the epoxy bridge, moving slightly apart going from S0 to S1.

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DO - 10.1016/S0009-2614(00)01120-9

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JO - Chemical Physics Letters

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