Quantum chemical analysis of noncovalent bonds within crystals. Concepts and concerns

CrystEngComm, 2023, 25,5060-5071
DOI: 10.1039/D3CE00708A, Highlight
Steve Scheiner
The quantum chemical calculation of the strength of a primary noncovalent bond within a crystal must navigate numerous complicating issues. Choice of geometry, polarizing effects of substituents, and delocalized interactions, must all be considered.
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