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Consistent assignment of the vibrations of monosubstituted benzenes
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10.1063/1.3638266
/content/aip/journal/jcp/135/11/10.1063/1.3638266
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/11/10.1063/1.3638266

Figures

Image of FIG. 1.
FIG. 1.

Calculated vibrational modes for benzene (B3LYP/aug-cc-pVDZ), labeled using Wilson notation. Note that degenerate modes have a and b components.

Image of FIG. 2.
FIG. 2.

Mass-correlated vibrational wavenumbers for benzene, where the mass of one hydrogen atom has been artificially increased from 1 to 19 amu. The vibrations have been grouped into their C 2v symmetries: (a) a1; (b) a2; (c) b1; and (d) b2. See text for details.

Image of FIG. 3.
FIG. 3.

Mass-correlated vibrational wavenumbers for benzene, where the mass of one hydrogen atom has been artificially increased from 1 to 2 amu. This is the same as Figure 2, except that more points have been shown in this range.

Image of FIG. 4.
FIG. 4.

Matrices representing the calculated Duschinsky matrix elements as greyscale shading (white = 0.00; black = 1.00) for (a) benzene/fluorobenzene; and (b) fluorobenzene/chlorobenzene. See text for details.

Image of FIG. 5.
FIG. 5.

Calculated vibrational modes for fluorobenzene (B3LYP/aug-cc-pVDZ), labeled using the notation introduced in the present work. See text for details.

Image of FIG. 6.
FIG. 6.

Mass-correlated vibrational wavenumbers for fluorobenzene, where the mass of the fluorine has been artificially changed from 15 to 26 amu. The vibrations have been grouped into their C 2v symmetries: (a) a1; (b) a2; (c) b1; and (d) b2. See text for details.

Tables

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Table I.

Calculated (this work) and experimental benzene vibrational wavenumbers (cm−1).

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Table II.

Suggested ranges for vibrations of monosubstituted benzenes from Randle and Whiffena and Varsányib; in the latter, “Heavy” and “Light” refer to the mass of the substituent.

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Table III.

Previous assignments of the fluorobenzene vibrational wavenumbers.

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Table IV.

Calculated and experimental monodeuterated benzene vibrational wavenumbers.

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Table V.

Wavenumbers and previous assignments of the chlorobenzene vibrations.

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Table VI.

Wavenumbers and previous assignments of the bromobenzene vibrations.

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Table VII.

Wavenumbers and previous assignments of the iodobenzene vibrations.

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Table VIII.

Experimental vibrational wavenumbers for some monosubstituted benzenes; values taken from Ref. 2, but see text for references for toluene and halobenzene values. Corresponding tables for the explicitly calculated values, as well as those obtained by using the fluorobenzene force constants, and artificially changing the mass of fluorine to equal the combined mass of the substituent, are given as supplementary material (Ref. 36).

Generic image for table
Table IX.

Approximate wavenumber ranges for the Mi vibrations, based upon the values given in Table VIII.

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/content/aip/journal/jcp/135/11/10.1063/1.3638266
2011-09-19
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Consistent assignment of the vibrations of monosubstituted benzenes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/11/10.1063/1.3638266
10.1063/1.3638266
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