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A new method for investigating infrared spectra of protonated benzene (C6H7 +) and cyclohexadienyl radical (c-C6H7) using para-hydrogen
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10.1063/1.3703502
/content/aip/journal/jcp/136/15/10.1063/1.3703502
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/15/10.1063/1.3703502

Figures

Image of FIG. 1.
FIG. 1.

Possible structures of protonated benzene. (1) σ-complex, (2) bridged π-complex, and (3) face-centered π-complex.

Image of FIG. 2.
FIG. 2.

Comparison of IR spectra obtained on (a) IR multiphoton dissociation of C6H7 + (Ref. 22), (b) IR photodissociation of C6H7 +-Ar (Ref. 23), (c) theoretical prediction for C6H7 + based on harmonic vibrational wavenumbers calculated with the CCSD(T*)-F12a/VDZ-F12 method and anharmonic contributions and IR intensities calculated with the B2PLYP-D/VTZ method,24 and (d) IR absorption of C6H6/p-H2 (1/1000) matrix sample with electron bombardment during deposition; lines due to C6H6 and c-C6H7 are stripped.

Image of FIG. 3.
FIG. 3.

Partial IR absorption spectra of matrix samples in regions 750−1320 cm−1. (a) C6H6/p-H2 (1/1000) deposited at 3.2 K, (b) C6H6/p-H2 (1/1000) with electron bombardment during deposition at 3.2 K, (c) difference spectrum of the sample in (b) upon irradiation at 365 nm for 2 h; the intense absorption line of C6H6 near 1037 cm−1 has been removed, (d) stick spectrum of C6H7 + simulated based on harmonic vibrational wavenumbers calculated with the CCSD(T*)-F12a/VDZ-F12 method and anharmonic contributions and IR intensities calculated with the B2PLYP-D/VTZ method,24 and (e) stick spectrum of C6H7 simulated based on anharmonic vibrational wavenumbers and IR intensities calculated with the B3PW91/6-311++G(2d,2p) method.

Image of FIG. 4.
FIG. 4.

Partial IR absorption spectra of matrix samples in regions 700−1500 and 2650−2840 cm−1. (a) Difference spectrum of the electron-bombarded C6D6/p-H2 (1/1000) sample upon irradiation at 365 nm for 2 h, (b) stick spectrum of C6D6H+, and (c) stick spectrum of c-C6D6H simulated based on anharmonic vibrational wavenumbers and IR intensities calculated with the B3PW91/6-311++G(2d,2p) method. Lines indicated with * are due to residues from subtraction of intense lines of C6D6.

Tables

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Table I.

Comparison of experimental vibrational wavenumbers (in cm−1) of c-C6H7.

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Table II.

Wavenumbers (in cm−1) and IR intensities of experimental results compared with theoretical predictions for C6H7 + and C6H7 +-Ar.

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Table III.

Comparison of observed and theoretical vibrational wavenumbers (in cm−1) and relative IR intensities of c-C6H7 and c-C6D6H.

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Table IV.

Comparison of observed and theoretical vibrational wavenumbers (in cm−1) and relative IR intensities of C6H7 + and C6D6H+.

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/content/aip/journal/jcp/136/15/10.1063/1.3703502
2012-04-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new method for investigating infrared spectra of protonated benzene (C6H7+) and cyclohexadienyl radical (c-C6H7) using para-hydrogen
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/15/10.1063/1.3703502
10.1063/1.3703502
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