Calculations on the electronic excited states of ureas and oligoureas

Article Abstract:

High-level quantum chemical calculations are performed to compute the excited states of various simple ureas to recreate their empirical spectra and give model systems for matrix method calculations. It is demonstrated that CASSCF/CASPT2 calculations can reproduce most of the empirical ultraviolet (UV) transitions of simple ureas and a urea dimer and the experimental spectrum cannot be recreated without including the electronic excitations involving the side chains.

Analysis, Polypeptides, Spectra, Chemical properties, Circular dichroism

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Significant conformational changes associated with molecular transport in a crystalline solid

Article Abstract:

Confocal Raman microspectrometry is used to study the C-Br stretching band for the gauche end-group conformation of the 1,8-dibromooctane guest molecules, allowing an assessment of possible changes in the conformational properties of the guest molecules as a consequence of the exchange process. The wider implications are discussed in relation to fundamental aspects of the molecular transport process in the crystalline solid.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Bromine Compounds, Methods, Usage, Conformational analysis, Raman spectroscopy, Atomic properties

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Diversifying the solid state and lyotropic phase behavior of nonionic urea-based surfactants

Article Abstract:

The solid state and lyotropic phase behavior of new nonionic urea-based surfactants is examined. These new surfactants are compared with other nonionic urea surfactants and the structure-property correlations are examined for this novel group of self-assembling amphiphiles.

Surface active agents, Surface Active Agent Manufacturing

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