Hydrogen bond-Driven Self-Assembly between Amidinium Cations and Carboxylate Anions: A Combined Molecular Dynamics, NMR Spectroscopy, and Single Crystal X-ray Diffraction Study

作者：Thomas Michael; Lagones Thomas Anglim; Judd Martyna; Morshedi Mahbod; O' Mara Megan L; White Nicholas G

来源：Chemistry-An Asian Journal, 2017, 12(13): 1587-1597.

DOI：10.1002/asia.201700406

• hydrogen bonding
• molecular dynamics
• self-assembly
• supramolecular chemistry
• X-ray crystallography

A combination of molecular dynamics (MD), NMR spectroscopy, and single crystal X-ray diffraction (SCXRD) techniques was used to probe the self-assembly of paraand meta-bis(amidinium) compounds with para-, meta-, and ortho-dicarboxylates. Good concordance was observed between the MD and experimental results. In DMSO solution, the systems form several rapidly exchanging assemblies, in part because a range of hydrogen bonding interactions is possible between the amidinium and carboxylate moieties. Upon crystallization, the majority of the systems form 1D supramolecular polymers, which are held together by short N-H center dot center dot center dot O hydrogen bonds.

• 出版日期2017-7-4