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Theoretical understanding of the increment of upon protonation of pyridine peripheral octupolar molecules: Toward nonlinear optical sensors
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10.1063/1.2796167
/content/aip/journal/jcp/127/16/10.1063/1.2796167
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2796167

Figures

Image of FIG. 1.
FIG. 1.

Chemical structures of 1,3,5-tris(pyridylethynyl)benzene derivates 1–3.

Image of FIG. 2.
FIG. 2.

Orientation of compound 1 taken as a prototype of the pyridine-based octupolar compounds. Its parent dipole unit as a reference system is also drawn.

Image of FIG. 3.
FIG. 3.

(Color online) Molecular orbital diagram showing the electron density contours calculated for the frontier molecular orbitals of octupolar molecules 3 and .

Image of FIG. 4.
FIG. 4.

(Color online) Molecular orbital diagram showing the electron density contours calculated for the frontier molecular orbitals of 1 and 2 and their protonated counterparts and .

Tables

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Table I.

First hyperpolarizabilities and their tensor elements of optimized geometries of octupolar compounds assuming the case of a 2D planar system calculated by CPHF method using basis set. (All of the values are given in .)

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Table II.

First hyperpolarizabilities and for octupolar compounds 1–3 calculated by CPHF method using basis set. (All of the values are given in .)

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Table III.

Calculated values , HOMO-LUMO energy gap , and BLA values of 1–3 and .

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Table IV.

Results of calculations on the 1,3,5-trisalkynylbenzene derivates 3 and .

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Table V.

Results of calculations on neutral octupolar compounds 1 and 2.

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Table VI.

Results of calculations on triprotonated octupolar compounds and .

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/content/aip/journal/jcp/127/16/10.1063/1.2796167
2007-10-23
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical understanding of the increment of β upon protonation of pyridine peripheral octupolar molecules: Toward nonlinear optical sensors
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2796167
10.1063/1.2796167
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