Locality and strength of intermolecular interactions in organic crystals: using conceptual density functional theory (CDFT) to characterize a highly polymorphic system
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DOI: 10.1007/s00214-019-2508-0
Abstract: Intermolecular interactions of seven polymorphs of a model organic compound were elucidated through electronic structure-based local descriptors, derived from conceptual density functional theory, and their correlations with interaction energies. Visual and statistical analyses were conducted… read more here.
Keywords: density functional; strength intermolecular; intermolecular interactions; functional theory ... See more keywords
Quantifying the Intrinsic Strength of C–H⋯O Intermolecular Interactions
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DOI: 10.3390/molecules28114478
Abstract: It has been recognized that the C–H⋯O structural motif can be present in destabilizing as well as highly stabilizing intermolecular environments. Thus, it should be of interest to describe the strength of the C–H⋯O hydrogen… read more here.
Keywords: strength; theory; quantifying intrinsic; intrinsic strength ... See more keywords