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Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state
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10.1063/1.4858412
/content/aip/journal/jcp/140/3/10.1063/1.4858412
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/3/10.1063/1.4858412

Figures

Image of Scheme 1.
Scheme 1.

Bicyclic molecules of interest.

Image of FIG. 1.
FIG. 1.

Molecular orbital diagram for the π and π* orbitals of BCB.

Image of FIG. 2.
FIG. 2.

Calculated structures of BCB in its S ground and S(π,π*) excited states (CASSCF(6,6)/aug-cc-pVTZ).

Image of FIG. 3.
FIG. 3.

Calculated structures of IND and TET in their S ground and S(π,π*) excited states. The S structures were calculated using MP2/cc-pVTZ. 8 The S structure for IND1 utilized CIS/6-31G(d). The S structure for TET2 utilized CIS/6-311++G(d,p).

Image of FIG. 4.
FIG. 4.

Fluorescence excitation spectrum and ultraviolet absorption spectrum of BCB. The band origin is at 37 093.6 cm−1.

Image of FIG. 5.
FIG. 5.

UV absorption spectra of BCB in the −340 to 21 cm−1 region. The band origin is at 37 093.6 cm−1.

Image of FIG. 6.
FIG. 6.

Energy map for the low frequency vibrations of BCB in its S ground and S(π,π*) excited states. The levels at 417 and 411 cm−1 are in Fermi resonance.

Tables

Generic image for table
Table I.

Observed electronic transition frequencies (cm−1) and average calculated benzene ring bond distances (Å) of BCB and related molecules.

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Table II.

Vibrational frequencies (cm−1) of BCB in its ground and excited electronic states.

Generic image for table
Table III.

Fluorescence excitation and UV spectra (cm−1) of BCB selected bands.

Generic image for table
Table IV.

Skeletal vibrational frequencies (cm−1) of BCB and related molecules in the ground (S) and excited (S) state.

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/content/aip/journal/jcp/140/3/10.1063/1.4858412
2014-01-15
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state
http://aip.metastore.ingenta.com/content/aip/journal/jcp/140/3/10.1063/1.4858412
10.1063/1.4858412
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