Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds
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Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds.
Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to investigate the structures, binding energies, and bonding characteristics of binary complexes HFBe:FCl, R2Be:FCl, and FCl:N-base, and of ternary complexes HFBe:FCl:N-base and R2Be:FCl:N-base for R = H, F, Cl; N-base = NH3, NHCH2, NCH. Dramatic synergistic cooperative effects have been found between the Be···F beryllium bonds and t...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2015
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c4cp04574b