Comparison of QM Methods for the Evaluation of Halogen−π Interactions for Large-Scale Data Generation
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DOI: 10.1021/acs.jctc.5c00456
Abstract: Halogen−π interactions play a pivotal role in molecular recognition processes, drug design, and therapeutic strategies, providing unique opportunities for enhancing and fine-tuning the binding affinity and specificity of pharmaceutical agents. The present study systematically benchmarks… read more here.
Keywords: methods evaluation; halogen interactions; halogen; comparison methods ... See more keywords
Halogen⋯halogen interactions in diiodo-xylenes
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DOI: 10.1039/c6ce02339h
Abstract: Four isomers of diiodo-xylene were synthesized and their single crystal X-ray structures determined. I⋯I interactions were found to play a strong role in defining the crystal packing patterns of these simple aromatic structures. read more here.
Keywords: diiodo xylenes; halogen interactions; halogen; halogen halogen ... See more keywords