• Journal of the Optical Society of Korea
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• v.18 no.5
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• pp.598-604
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• 2014

A polarization fluorescence correlation spectroscopy system based on a confocal microscope was built to study the rotational and translational diffusion of CdSe/CdS quantum rods (Q-rods), with the same and different polarization states between the polarizer and the analyzer (i.e. the XXX and XYY states). The rotational diffusion amplitude showed the dependences on polarization of $0.75{\pm}0.05$ in the XXX state and $0.26{\pm}0.03$ in the XYY state, when the translational diffusion amplitude was 1. The diffusion coefficients of the Q-rods were found based on their translational and rotational diffusion times in the two polarization states, in solutions with viscosity ranging from 0.9 to 6.9 cP. The translational and rotational diffusion coefficients ranged from $1.5{\times}10^{-11}$ to $2.6{\times}10^{-12}m^2s^{-1}$ and from $2.9{\times}10^5$ to $5.6{\times}10^4s^{-1}$, respectively.

• Bulletin of the Korean Chemical Society
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• v.4 no.5
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• pp.228-230
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• 1983

Molecular reorientation of oblate symmetric top molecules with internal rotation is investigated theoretically and an analytic expression for the overall reorientational correlation time in terms of the internal angular momentum correlation time is derived. This expression is quite different from the expression for prolate symmetric top molecules but reduces to the same expression in the spherical top limit. Fast internal rotation is treated by a modified version of the extended rotational diffusion while the bulky symmetric top mainbody is treated by the rotational diffusion model.

• Bulletin of the Korean Chemical Society
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• v.10 no.5
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• pp.430-433
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• 1989

Molecular reorientation of oblate symmetric top molecules in the presence of internal rotation is investigated and an analytic expression for the spin-rotational relaxation rate of a nucleus attached to the internal rotor is obtained as a function of the internal angular momentum correlation time. The overall reorientation of the symmetric top is treated by the anisotropic rotational diffusion and the internal rotation is assumed to undergo modified extended rotational diffusion. The result is compared with the previous work for the prolate symmetric top molecule and it is shown that both results reduce to the same expression in the spherical top limit.

• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1697-1704
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• 2007

We present results for transport properties of diatomic fluids by isothermal-isobaric (NpT) equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. As the molecular elongation of diatomic molecules increases from the spherical monatomic molecule, the diffusion coefficient increases, indicating that longish shape molecules diffuse more than spherical molecules, and the rotational diffusion coefficients are almost the same in the statistical error since random rotation decreases. The calculated translational viscosity decreases with the molecular elongation of diatomic molecule within statistical error bar, while the rotational viscosity increases. The total thermal conductivity decreases as the molecular elongation increases. This result of thermal conductivity for diatomic molecules by EMD simulations is again inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations even though the missing terms related to rotational degree of freedom into the Green-Kubo and Einstein formulas with regard to the calculation of thermal conductivity for molecular fluids are included.

• Journal of Photoscience
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• v.11 no.1
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• pp.35-40
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• 2004

[Ru(2,2'-bipyridine)$_2$(4,4'-dicarboxy-2,2'-bipyridine)]$^{2+}$(RuBDc) is a very photostable probe that possesses favorable photophysical properties including long lifetime, high quantum yield, large Stokes' shift, and highly polarized emission. To evaluate the usefulness of this luminophore (RuBDc) for studying macromolecular dynamics, its intensity and anisotropy decays when conjugated to RNA bacteriophage MS2 were examined using frequency-domain fluorometry with a high-intensity, blue light-emitting diode (LED) as the modulated light source. The intensity decays were best fit by a sum of two exponentials, and the mean intensity decay time was 442.2 ns. The anisotropy decay data showed a single rotational correlation time (2334.9 ns), which is typical for a spherical molecule. The use of RuBDc enabled us to measure the rotational correlation time up to several microseconds. These results indicate that RuBDc can be useful for studying rotational diffusion of biological macromolecules.s.

• Bulletin of the Korean Chemical Society
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• v.14 no.1
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• pp.110-112
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• 1993

Molecular reorientation of oblate symmetric top molecules in the presence of internal rotation is investigated and an analytic expression for the overall reorientational correlation time is obtained. The overall reorientation of the symmetric top is treated by the anisotropic rotational diffusion and the internal rotation is analyzed by employing a model which describes jumps between several discrete states with different lifetimes. The lifetimes thus obtained can be compared with the internal angular momentum correlation time which appears when the internal rotation is treated by a modified extended rotational diffusion model.

• Bulletin of the Korean Chemical Society
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• v.23 no.11
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• pp.1595-1603
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• 2002

In this paper we have presented the results of diffusion behavior of model systems for eight liquid n-alkanes ($C_{12}$-$C_{44}$) in a canonical (NVT) ensemble at several temperatures using molecular dynamics simulations. For these n-alkanes of small chain length n, the chains are clearly <$R_{ee}^2$>/6<$R_g^2$>>1 and non-Gaussian. This result implies that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime, though the ratio becomes close to the unity as n increases. Calculated self-diffusion constants $D_{self}$ are comparable with experimental results and the Arrhenius plot of self-diffusion constants versus inverse temperature shows a different temperature dependence of diffusion on the chain length. The global rotational motion of n-alkanes is examined by characterizing the orientation relaxation of the end-to-end vector and it is found that the ratio ${\tau}1/{\tau}2$ is less than 3, the value expected for a isotropically diffusive rotational process. The friction constants ${\xi}$of the whole molecules of n-alkanes are calculated directly from the force auto-correlation (FAC) functions and compared with the monomeric friction constants ${\xi}_D$ extracted from $D_{self}$. Both the friction constants give a correct qualitative trends: decrease with increasing temperature and increase with increasing chain length. The friction constant calculated from the FAC's decreases very slowly with increasing temperature, while the monomeric friction constant varies rapidly with temperature. By considering the orientation relaxation of local vectors and diffusion of each site, it is found that rotational and translational diffusions of the ends are faster than those of the center.

• Bulletin of the Korean Chemical Society
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• v.4 no.1
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• pp.25-28
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• 1983

The effect of internal rotation of methyl group in liquid perdeuterotoluene on nuclear quadrupole relaxation of methyl deuterons is investigated. A model of a spherical diffusor undergoing rotational diffusion is extended to include the extended diffusion of internal rotation. The overall reorientational correlation time in the presence of internal rotation is explicitly given as an analytical function of the angular momentum correlation time. Also, the degree of inertial effect in the internal rotation is evaluated.

• Bulletin of the Korean Chemical Society
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• v.13 no.3
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• pp.296-306
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• 1992

$^{13}C$ spin-lattice relaxation times were measured for n-alkanes of moderate chain length, ranging from n-octane to n-dodecane, under the condition of proton broad-band decoupling within the temperature range of 248-318 K in order to gain some insight into basic features of segmental motions occurring in long chain ploymeric molecules. The NOE data showed that except for methyl carbon-13 dipole-dipole interactions between $^{13}C$ and directly bonded $^1H$ provide the major relaxation pathway, and we have analyzed the observed $T_1data$ on the basis of the internal rotational diffusion theory by Wallach and the conformational jump theory by London and Avitabile. The results show that the internal rotational diffusion constants about C-C bonds in the alkane backbone are all within the range of $10^9\;-10^10\;sec^{-1}$ in magnitude while the mean lifetimes for rotational isomers are all of the order of $10^{-11}\;-10^{-10}$ sec. Analysis by the L-A theory predicts that activation energies for conformational interconversion between gauche and trans form gradually increase as we move from the chain end toward the central C-C bond and they are within the range of 2-4 kcal/mol for all the compounds investigated.

• Korean Journal of Optics and Photonics
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• v.4 no.3
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• pp.338-346
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• 1993

The rotational reorientation times of rhodamine 6G molecule were measured using a time-correlated single photon counting method. To explain the deviation of observed rotational reorientation times in alcohol solvents from the prediction of hydrodynamic model, the contribution of dielectric friction was considered. And the values of transition dipole moments in ground and excited states were estimated through the dielectric friction and the static spectroscopic data.