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Quantum-mechanical studies of NMR properties of solutes in liquid crystals: A new strategy to determine orientational order parameters
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10.1063/1.1843812
/content/aip/journal/jcp/122/6/10.1063/1.1843812
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/6/10.1063/1.1843812

Figures

Image of FIG. 1.
FIG. 1.

Naphtalene and anthracene main geometrical parameters obtained at level. The orientation with respect of the Cartesian axes is also indicated. Lengths are expressed in angstroms.

Image of FIG. 2.
FIG. 2.

Anthraquinone main geometrical parameters obtained at level. The orientation with respect of the Cartesian axes is also indicated. Lengths are expressed in angstroms.

Image of FIG. 3.
FIG. 3.

Nuclei numeration and axes orientation used for paranitroaniline.

Tables

Generic image for table
Table I.

Naphthalene: calculated coefficients, as in Eq. (21), for shielding tensors where are the Cartesian versors, and indicates the selected carbon values in ppm.

Generic image for table
Table II.

Anthracene: calculated coefficients, as in Eq. (21), for shielding tensors where are the Cartesian versors, and indicates the selected carbon values in ppm.

Generic image for table
Table III.

Naphthalene: calculated order parameters, and , from zeroth rank coefficients of the pair of carbons by means of Eq. (20). Experimental shifts taken from the reference paper (Ref. 13). Shifts are expressed in ppm.

Generic image for table
Table IV.

Anthracene: calculated order parameters, and , from zeroth rank coefficients of the pair of carbons by means of Eq. (20). Experimental shifts taken from the reference paper (Ref. 13). Shifts are expressed in ppm.

Generic image for table
Table V.

Anthraquinone: calculated coefficients, as in Eq. (21), for shielding tensors where are the Cartesian versors, and the nucleus , values in ppm. With respect to the other solutes here a different frame according to the reference paper [Ref. 13(b)] has been adopted.

Generic image for table
Table VI.

Anthraquinone: calculated coefficients for , as in Eq. (21), for shielding tensors where are the Cartesian versors, values in ppm.

Generic image for table
Table VII.

Paranitroaniline: calculated coefficients, as in Eq. (21), for shielding tensors where are the Cartesian versors, and indicates the selected nucleus values in ppm.

Generic image for table
Table VIII.

Paranitroaniline: calculated shielding tensors in gas phase where are the Cartesian versors, and indicates the selected nucleus values in ppm.

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/content/aip/journal/jcp/122/6/10.1063/1.1843812
2005-02-02
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum-mechanical studies of NMR properties of solutes in liquid crystals: A new strategy to determine orientational order parameters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/6/10.1063/1.1843812
10.1063/1.1843812
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