TY  - JOUR
A1  - Wessig, Pablo
A1  - Möllnitz, Kristian
T1  - Building blocks for oligospiroketal (OSK) rods and evaluation of their influence on rod rigidity
T2  - The journal of organic chemistry
N2  - We report on the synthesis of three new sleeves and their incorporation in OSK rods. The structures of these sleeves are based on neo-inositol, terephthalaldehyde diacetals, and indacene. To quantify the influence of the sleeves on rod rigidity, we applied the worm-like chain (WLC) model on the new rods and found that this approach is rather disappointing. As the chief cause of this result, we assume that the rigidity of typical molecular rods largely exceeds the rigidity of polymers, which were successfully described by the WLC model. Alternatively, we suggest quantifying the rigidity of molecular rods by fitting an empirical function on the end-to-end distance distribution curve obtained by MD simulations. After checking various function types, the Levy-Martin function proved to be most suitable for this purpose. On the basis of this function, we defined the Levy-Martin parameter and suggest using this parameter for the characterization of the rigidity of molecular rods.
Y1  - 2012
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/35963
SN  - 0022-3263
VL  - 77
IS  - 8
SP  - 3907
EP  - 3920
PB  - American Chemical Society
CY  - Washington
ER  -