Cyclic water-trimer encapsulation into D2

Add time:08/09/2019    Source:sciencedirect.com

The cyclic water-trimer encapsulations into D2(22)-C84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G∗∗ level and it is found that the trimer storage in C84 yields the potential-energy gain of 10.4 kcal/mol. The encapsulated trimer can have two different forms, either the conformation known with the free gas-phase water trimer or the arrangement with the three non-hydrogen bonded H atoms on the same side of the O-O-O plane. The latter endohedral isomer is lower in the potential energy by 0.071 kcal/mol and forms about 57% of their equilibrium mixture at room temperature.

We also recommend Trading Suppliers and Manufacturers of FULLERENE-C84 (cas 135113-16-5). Pls Click Website Link as below: cas 135113-16-5 suppliers

Prev:A minor isomer of C84 fullerene, D6h-C84(24), captured as a trifluoromethylated derivative, C84(CF3)12
Next:Optical nonlinearities of C84 fullerenes)