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Computational study of hydrogen bond in systems of selected acetylacetonato complexes of CuII – theory vs. experiment

Delivering crystalline solids with desired supramolecular assembly and chemical composition is still one of the main challenges that crystal engineering community deals with. That is especially true for systems that contain multiple hydrogen bond acceptor sites, as the number of possible hydrogen bonds in these systems increases. However, by modifying certain features, such as electron density in a close proximity of potential hydrogen-bond donors and/or acceptors (by, for example, introducing electron-withdrawing or donating group), it is possible to influence molecular self-assembly of the system and accomplish the targeted synthon even in those settings. Calculated molecular electrostatic potential (MEP) values have recently gained substantial attention as a practical tool in rationalization of supramolecular outcome of systems with multiple hydrogen- and halogen-bond donors and acceptors. There are also several reports on their application even for the prediction of supramolecular synthetic events of purely organic systems.

suprmaolecular chemistry, Cu(II) complexes, hydrogen bonding ; MEP calculations

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