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A theoretical study of the chiroptical properties of molecules with isotopically engendered chirality
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10.1063/1.2191044
/content/aip/journal/jcp/124/17/10.1063/1.2191044
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/17/10.1063/1.2191044

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure and absolute configuration of the deuterium substituted ketones 1a and 1b, deuterium and substituted -diketones 2a and 2b, and deuterium substituted dienes 3a and 3b investigated in the present study. The hydrogen atoms have been omitted for clarity.

Image of FIG. 2.
FIG. 2.

(Color) Comparison of the calculated and experimental (Ref. 20) CD spectra for the deuterium substituted ketones 1a (top panel) and 1b (bottom panel).

Image of FIG. 3.
FIG. 3.

The calculated CD spectra of the deuterium substituted ketones 1a (top panel) and 1b (bottom panel) in comparison to the corresponding stick spectra which show the relative rotatory strengths of the individual vibronic transitions.

Image of FIG. 4.
FIG. 4.

Contributions of the different excited state normal modes to the vibronic CD intensities of the deuterium substituted ketones 1a (top panel) and 1b (bottom panel) in comparison to the relative values of the corresponding elements of the dimensionless displacement vector .

Image of FIG. 5.
FIG. 5.

The different contributions to the vibronic CD spectra of the deuterium substituted ketones 1a (top panel) and 1b (bottom panel) due to the overlap of the in-plane and out-of-plane components of the electric and magnetic transition dipole moments.

Image of FIG. 6.
FIG. 6.

(Color) Comparison of the calculated and experimental (Ref. 81) UV spectra for the (top panel) and (bottom panel) transitions of the deuterium substituted -diketone 2a.

Image of FIG. 7.
FIG. 7.

Comparison of the calculated and experimental (Ref. 81) CD spectra for the (top panel) and (bottom panel) transitions of the deuterium substituted -diketone 2a.

Image of FIG. 8.
FIG. 8.

Comparison of the calculated and experimental (Ref. 82) CD spectra for the (top panel) and (bottom panel) transitions of the substituted -diketone 2b.

Image of FIG. 9.
FIG. 9.

Comparison of the calculated and experimental (Ref. 12) UV spectra for the deuterium substituted dienes 3a (top panel) and 3b (bottom panel).

Image of FIG. 10.
FIG. 10.

Comparison of the calculated and experimental (Ref. 12) CD spectra for the deuterium substituted dienes 3a (top panel) and 3b (bottom panel). The experimental spectra of 3a and 3b have been interchanged (see text).

Tables

Generic image for table
Table I.

Comparison of , the estimated experimental and the calculated obtained with TDDFT using the functionals B-P86, B3-LYP, and BH-LYP and with DFT/MRCI for the investigated electronic transitions (in eV).

Generic image for table
Table II.

Comparison of the factors used for the scaling of the calculated values (obtained with the functionals B-P86, B3-LYP, and BH-LYP and with DFT/MRCI) to yield agreement with the experimental data.

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/content/aip/journal/jcp/124/17/10.1063/1.2191044
2006-05-01
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A theoretical study of the chiroptical properties of molecules with isotopically engendered chirality
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/17/10.1063/1.2191044
10.1063/1.2191044
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