Unconventional C—Hlg···H–C (Hlg = Cl, Br, and I) Interactions Involving Organic Halides: A Theoretical Study
Sergi Burguera, Antonio Bauzá · 2024
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Description
Sergi Burguera and Antonio Bauzá examine a shy kind of molecular handshake, between a halogen and a hydrogen on neighboring carbon groups. These C-Hlg···H-C contacts, for chlorine, bromine, and iodine, defy the usual electrostatic story. High-level quantum calculations covered halides on sp, sp2, and sp3 carbons. Energy decomposition and orbital analyses broke the attraction into parts.
Orbital and dispersion forces carry the contact, fighting flat or hostile electrostatics from the σ-hole geometry. Atom-in-molecule and noncovalent interaction plots pictured the bond paths. The authors aim the results at crystal engineering and drug design, where such fine contacts steer packing.
Catalog record
| CREATOR | Sergi Burguera, Antonio Bauzá |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 32 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |