A case study in the molecular interpretation of optical Kerr effect spectra: Instantaneous-normal-mode analysis of the OKE spectrum of liquid benzene

Article Abstract:

The combination of molecular dynamics simulation and instantaneous-normal-mode analysis to take apart benzene's spectrum layer by layer by exploring the optical Kerr effect (OKE) spectra of an experimentally well-studied liquid is presented. The results reveals that the unusual shape of the experimental benzene OKE spectra arises from the presence of an especially large ratio of rotational to translational bandwidths, an explanation that may account for the similar spectra seen with numerous other planar molecules.

Case studies

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Why does the intermolecular dynamics of liquid biphenyl so closely resemble that of liquid benzene? Molecular dynamics simulation of the optical-kerr-effect spectra

Article Abstract:

The combination of optical-Kerr-effect (OKE) spectroscopy and molecular dynamics simulations provided with an ability to delve into the librational dynamics of liquids, revealing, in the process, some surprising commonalities among aromic liquids. Benzene and biphenyl, have remarkably similar OKE spectra despite marked differences in their shapes, sizes and moments of inertia-and even more chemically distinct aromatics tend to have noticeable similarities in their spectra.

Liquids, Chemical properties

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Spectrophotometric study of inclusion complexion of aliphatic alcohols by beta-cyclodextrins with Azobenzene tether

Article Abstract:

Two novel beta-cyclodextrin (beta-CD) derivatives possessing azobenzene functional groups as a spectral probe were synthesized in high yields and their complexation behaviors with aliphatic alcohols were evaluated by using UV-vis, circular dichroism and 1H NMR spectroscopy.

Cyclodextrins, Aliphatic acids

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