Dynamics of benzene guest inside a self-assembled cylindrical capsule: A combined solid-state [2.sup.H] NMR and molecular dynamics simulation study
Article Abstract:
The molecular dynamics (MD) simulations and temperature-dependent solid-state [2.sup.H] NMR spectroscopy were used to investigate the reorientational dynamics of benzene-[d.sub.6] molecules hosted into the cavity of a cavitand-based, self-assembled capsule. The out-of-plane reorientation is found to be characterized by correlation times of the order of nanoseconds in the range 293-373 K and microseconds below 293 K, with activation energy almost four times the value of liquid benzene.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Chemical trends in the near-edge X-ray absorption fine structure of monosubstituted and para-bisubstituted benzenes
Article Abstract:
The study complies a set of reliable experimental C 1s near-edge X-ray absorption fine structure (NEXAFS) or Inner Shell Electron Energy Loss (ISEELS) spectra of substituted benzene molecules with a wide range of subtituents. The study explores these chemical shifts through ab initio calculations and carefully calibrated experimental data for a wide range of molecules containing substituted benzene rings.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Chiral amplification of the structure and viscoelasticity of a supramolecular polymeric system consisting of N,N',N"-tris(3,7-dimethyloctyl)benzene-1,3,5-tricarboxamide and n-decane
Article Abstract:
The influence of a chiral gelator molecule, N,N',N"-tris (S)-(3,7-dimethyloctyl)benzene-1,3,5-tricarboxamide ((S)DO3B), on the structure in the formation of supramolecular polymers and viscoelasticity are examined in an organogel system consisting of a racemic mixture of the gelator molecule, N,N',N"-tris(3,7-dimethyloctyl)-benzene-1,3,5-tricarboxamide (DO3B) and n-decane.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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