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Full-Text Articles in Physical Sciences and Mathematics
Inversion Symmetry And Local Vs. Dispersive Interactions In The Nucleation Of Hydrogen Bonded Cyclic N-Mer And Tape Of Imidazolecarboxamidines, Sihui Long, Venkatraj Muthusamy, Peter G. Willis, Sean Parkin, Arthur Cammers
Inversion Symmetry And Local Vs. Dispersive Interactions In The Nucleation Of Hydrogen Bonded Cyclic N-Mer And Tape Of Imidazolecarboxamidines, Sihui Long, Venkatraj Muthusamy, Peter G. Willis, Sean Parkin, Arthur Cammers
Chemistry Faculty Publications
Substitutional changes to imidazolecarboxamidine that preserved intermolecular hydrogen bonding in the solid state were used to study the relationship between packing and the hydrogen bond motif. Various motifs competed, but the most common imidazolecarboxamidine crystalline phase was a Ci symmetric dimer that established inversion centers by associating enantiomeric tautomers. Counter to intuition, the calculated gas-phase energies per molecule of the solid state atomic coordinates of the Ci dimer motifs were higher than those of the C1 dimer, trimer, tetramer and tape motifs, while the packing densities of Ci dimers were found to be higher. This result …