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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach

100%

Merkel K., Kocot A., Wrzalik R., Orgasińska B.

Acta Physica Polonica A

2000

vol. 98

issue 5

525-531

Density functional theory, B3-LYP with the 6-31G^{*} basis set was applied to study the structures and vibrational infrared spectra of triphenylene and the hexasubstituted triphenylene derivatives. The calculated force fields were scaled using the scaled quantum mechanical force field method. The predicted vibrational frequencies were compared with the experimental IR spectra (500-4000cm^{-1}). The spectra were interpreted and vibrational assignments were reported. This study shows that the scaled density functional force field approach enables, through the transferability of scale factors, good interpretation of vibrational spectra of large molecules.

Molecular Dynamics of 4-Cyano-3-Fluorophenyl 4-Butylbenzoate as Studied by Dielectric Relaxation Spectroscopy

88%

Massalska-Arodź M., Krawczyk J., Juszyńska E., Kocot A., Inaba A.

Acta Physica Polonica A

2010

vol. 117

issue 4

532-536

Dielectric α-relaxation connected with reorientations of the 4-cyano-3-fluorophenyl-4-butylbenzoate molecules around short axes in the isotropic and nematic phases is presented. In the nematic phase the super-Arrhenius temperature dependence of the relaxation has been found. Vitrification of the supercooled nematic phase is shown. Below glass transition temperature the secondary β-relaxation has been identified and described well by the Arrhenius temperature dependence on cooling and on heating. After softening of glass to the metastable nematic phase a spontaneous crystallization occurs as for some other low-weight molecular glass formers.

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2 Acta Physica Polonica A

1 2010

1 2000

2 Kocot A.

1 Inaba A.

1 Juszyńska E.

1 Krawczyk J.

1 Massalska-Arodź M.

1 Merkel K.

1 Orgasińska B.

1 Wrzalik R.

Search results

Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach

Molecular Dynamics of 4-Cyano-3-Fluorophenyl 4-Butylbenzoate as Studied by Dielectric Relaxation Spectroscopy