Influence of excited state aromaticity in the lowest excited singlet states of fulvene derivatives

Martin Rosenberg; Henrik Ottosson; Kristine Kilså

doi:10.1039/c0cp02821e

Influence of excited state aromaticity in the lowest excited singlet states of fulvene derivatives

Martin Rosenberg, Henrik Ottosson, Kristine Kilså

Kemisk Institut

32 Citationer (Scopus)

Abstract

The absorption spectra and excited state dipole moments of four differently substituted fulvenes have been investigated both experimentally and computationally. The results reveal that the excited state dipole moment of fulvenes reverses in the first excited singlet state when compared to the ground state. The oppositely polarized electron density distributions, which dominate the ground state and the first excited singlet state of fulvenes, respectively, reflect the reversed π-electron counting rules for aromaticity in the two states (4n + 2 vs. 4n, respectively). The results show that substituents indeed influence the polarity of fulvenes in the two states, however, cooperative interactions between the substituents and the fulvene moiety are most pronounced in the ground state.

Originalsprog	Engelsk
Tidsskrift	Physical Chemistry Chemical Physics
Vol/bind	13
Udgave nummer	28
Sider (fra-til)	12912-12919
Antal sider	8
ISSN	1463-9076
DOI	https://doi.org/10.1039/c0cp02821e
Status	Udgivet - 28 jul. 2011

Adgang til dokumentet

10.1039/c0cp02821e

Citationsformater

@article{c1aa767f60e54927a67e60e0a415bb6e,

title = "Influence of excited state aromaticity in the lowest excited singlet states of fulvene derivatives",

abstract = "The absorption spectra and excited state dipole moments of four differently substituted fulvenes have been investigated both experimentally and computationally. The results reveal that the excited state dipole moment of fulvenes reverses in the first excited singlet state when compared to the ground state. The oppositely polarized electron density distributions, which dominate the ground state and the first excited singlet state of fulvenes, respectively, reflect the reversed π-electron counting rules for aromaticity in the two states (4n + 2 vs. 4n, respectively). The results show that substituents indeed influence the polarity of fulvenes in the two states, however, cooperative interactions between the substituents and the fulvene moiety are most pronounced in the ground state.",

author = "Martin Rosenberg and Henrik Ottosson and Kristine Kils{\aa}",

year = "2011",

month = jul,

day = "28",

doi = "10.1039/c0cp02821e",

language = "English",

volume = "13",

pages = "12912--12919",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "28",

}

TY - JOUR

T1 - Influence of excited state aromaticity in the lowest excited singlet states of fulvene derivatives

AU - Rosenberg, Martin

AU - Ottosson, Henrik

AU - Kilså, Kristine

PY - 2011/7/28

Y1 - 2011/7/28

N2 - The absorption spectra and excited state dipole moments of four differently substituted fulvenes have been investigated both experimentally and computationally. The results reveal that the excited state dipole moment of fulvenes reverses in the first excited singlet state when compared to the ground state. The oppositely polarized electron density distributions, which dominate the ground state and the first excited singlet state of fulvenes, respectively, reflect the reversed π-electron counting rules for aromaticity in the two states (4n + 2 vs. 4n, respectively). The results show that substituents indeed influence the polarity of fulvenes in the two states, however, cooperative interactions between the substituents and the fulvene moiety are most pronounced in the ground state.

AB - The absorption spectra and excited state dipole moments of four differently substituted fulvenes have been investigated both experimentally and computationally. The results reveal that the excited state dipole moment of fulvenes reverses in the first excited singlet state when compared to the ground state. The oppositely polarized electron density distributions, which dominate the ground state and the first excited singlet state of fulvenes, respectively, reflect the reversed π-electron counting rules for aromaticity in the two states (4n + 2 vs. 4n, respectively). The results show that substituents indeed influence the polarity of fulvenes in the two states, however, cooperative interactions between the substituents and the fulvene moiety are most pronounced in the ground state.

U2 - 10.1039/c0cp02821e

DO - 10.1039/c0cp02821e

M3 - Journal article

SN - 1463-9076

VL - 13

SP - 12912

EP - 12919

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 28

ER -

Influence of excited state aromaticity in the lowest excited singlet states of fulvene derivatives

Abstract

Adgang til dokumentet

Fingeraftryk

Citationsformater