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Full-Text Articles in Physical Sciences and Mathematics
Computational And Experimental Studies Of Non-Covalent Interactions: Characterization Of Ch...Π Interactions And Structure Of 1,1-Difluoroethylene...Carbon Dioxide, Ashley M. Anderton
Computational And Experimental Studies Of Non-Covalent Interactions: Characterization Of Ch...Π Interactions And Structure Of 1,1-Difluoroethylene...Carbon Dioxide, Ashley M. Anderton
Masters Theses
Weakly bound CH/π interactions, due to the abundance of C-H bonds and π systems that exist in larger organic molecules, are an important driving force in the construction of biomacromolecules, supramolecular assemblies and crystal packing of organic compounds. To assist in the characterization of CH/π interactions, a density functional theory (DFT) study has been conducted to determine a quick and cheap method for accurate determination of the binding energy and rotational constants for CH/π interactions. Seven complexes were used in this study: five benzene-HY complexes (where Y= C≡CH, Cl, F, Br and C≡N) and two fluorobenzene-HY complexes (where Y= C≡CH …