https://www.selleckchem.com/pr....oducts/gsk2578215a.h
The cyclic periodic wave function (CPWF) approach is applied at the AM1 and PM3 semiempirical levels of approximation to infinitely periodic solid-state systems stabilized by weak CH-pi (C-H···π) interactions between repeat units. The reliability of the AM1 and PM3 methods for modeling C-H···π bonding is first demonstrated using two representative dimer systems the T-shaped ethyne dimer and the T-shaped propyne dimer. The CPWF method is then applied to two different crystal systems that are stabilized by C-H···π interactions (1) pen
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