Abstract:(+)‐1,2‐Diethoxypropane, a model diether for the repeating unit of poly(propylene oxide), was prepared, and its behavior in solutions regarding optical rotatory dispersion and proton magnetic resonance was compared with those of the polymer. It was found that the model compound and the poly(propylene oxide) show essentially the same optical properties in solutions. By using the Brewster model of optical activity, it was concluded that the solvation of the polymer may well modify the polarizability of the optic… Show more
“…This plot covers 42 of the 50 molecules of our test set. Only the helicene derivatives (31)(32)(33)(34)(35), norbornenone (15), the steroid (30), and cyclooctene (49) have been excluded because of their high optical rotations.…”
We investigate the performance of the approximate coupled cluster singles- and doubles model CC2 in the prediction of optical rotations of organic molecules. For this purpose we employ a combination of two test sets from the literature which include small and medium-sized rigid organic molecules and a series of helicenes. CC2 calculations on molecules as large as 11-helicene became possible through a recent implementation of frequency-dependent second-order properties for CC2 which makes use of the resolution-of-the-identity approximation for the electron repulsion integrals. The results are assessed with respect to the accuracy of the absolute values of the optical rotation and the prediction of the correct sign, which is crucial for the determination of absolute configurations. The performance of CC2 is compared with that of density functional theory at the B3LYP and CAM-B3LYP levels. Furthermore we investigated the influence of the molecular geometry and the one-electron basis set and tested to which extent spin-component scaling changes the results.
“…This plot covers 42 of the 50 molecules of our test set. Only the helicene derivatives (31)(32)(33)(34)(35), norbornenone (15), the steroid (30), and cyclooctene (49) have been excluded because of their high optical rotations.…”
We investigate the performance of the approximate coupled cluster singles- and doubles model CC2 in the prediction of optical rotations of organic molecules. For this purpose we employ a combination of two test sets from the literature which include small and medium-sized rigid organic molecules and a series of helicenes. CC2 calculations on molecules as large as 11-helicene became possible through a recent implementation of frequency-dependent second-order properties for CC2 which makes use of the resolution-of-the-identity approximation for the electron repulsion integrals. The results are assessed with respect to the accuracy of the absolute values of the optical rotation and the prediction of the correct sign, which is crucial for the determination of absolute configurations. The performance of CC2 is compared with that of density functional theory at the B3LYP and CAM-B3LYP levels. Furthermore we investigated the influence of the molecular geometry and the one-electron basis set and tested to which extent spin-component scaling changes the results.
“…It indicates the possibility of a conformational change in an isolated chain surrounded with isotropic solvent media, although there is a divergent opinion. 14 The samples employed contain different linkages and stereoirregularities and these effects on the intrinsic value can not be estimated without the aid of theoretical calculations. In any event, the intrinsic value of ,:JI' seems to be obtainable from measurements in the bulk state for PEO, while care must be taken for PPO even in the swollen state in an isotropic solvent.…”
“…In addition, no allogra rejection occurs due to the similar solubility parameters (d) of these two polyamides (Nylon-6,6: 23.37 MPa 1/2 , poly[2-(3-butenyl)-2-oxazoline]: 26 MPa 1/2 ), so homogeneous nanobers could be formed. 17,18 This excellent processability provides great convenience for future industry applications, not just for military uniforms but also for conventional ber industries to produce functional fabrics.…”
Section: Resultsmentioning
confidence: 99%
“…16 Therefore, it is expected that polyoxazolines will have a similar solubility parameter (d) to nylon, which will make it possible to form homogeneous blends of these two polymers. [17][18][19] In addition, the functionality of poly(2-substituted-2oxazoline)s can be tuned simply by varying the 2-substituted functional group of the 2-oxazoline monomer. [20][21][22][23][24][25][26][27][28] The living cationic ring-opening polymerization of 2-substituted-2oxazolines provides easy and direct access to a wide variety of well-dened polymers with large numbers of functional groups.…”
A novel guanidine-functionalized polymer, poly[2-(3-butenyl)-2-oxazoline] (PBuOxz), has been co-electrospun with Nylon-6,6 to form fibers that could be used for the decontamination of chemical warfare agents (CWAs).
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