Hydrogen bonds and halogen bonds in complexes of carbones L→C←L as electron donors to HF and ClF, for L = CO, N2, HNC, PH3, and SH2

Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of the carbone complexes in which the carbone L→C←L acts as an electron pair donor to one and two HF or ClF molecules, for L = CO, N2, HNC, PH3, and SH2. The binding energies increase with...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-01, Vol.22 (28), p.15966-15975
Hauptverfasser:	Del Bene, Janet E, Alkorta, Ibon, Elguero, José
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding energy Bonding strength Carbon monoxide Chlorine Coordination compounds Coupling (molecular) Donors (electronic) Hydrogen bonds Hydrogen sulfide Ligands Symmetry
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