期刊
CHEMISTRYSELECT
卷 2, 期 9, 页码 2713-2717出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/slct.201601840
关键词
Chemical bond; Density Functional Theory; Halogen Bonds; sigma-hole concept; Steric Charge
资金
- Shahid Chamran University of Ahwaz [94-3-02-31579]
Calculated steric charges (q(s) (r) = -1/4 pi del(2) upsilon(s)(r), where upsilon(s) is steric potential) on the molecular surfaces are used to investigate the non-covalent interactions formed between some R-X molecules (R= NC, NCCC, CF3CC, FCC, CF3, CH3, and X=F, Cl, Br) and ammonia, water as well as formaldehyde. It is shown that the formation of halogen-bonded complexes could be regarded as the interaction between a negative steric charge (steric potential depletion) on the surface of halogen atom and a positive steric charge (steric potential accumulation) region of an electron-donor site. But the evaluated positive steric charges on the surface of fluorine atoms in R-F molecules predict no halogen bonds for these compounds. Therefore, it is suggested that the R< C- >F center dot center dot center dot Y interactions should be renamed to fluorine bond, instead of halogen bond. The evaluated steric charges also successfully determine both the strength and direction of halogen bonds for those cases in which the sigma-hole concept fails.
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