Theoretical Insights into Regulation of Red/Blue-Shifting Hydrogen Bonds Through Cooperativity with Regium Bonds
Lijuan Zhang,
Ling Pei,
Dazhi Li
et al.
Abstract:To
deeply understand the characteristics and regulation of red/blue-shifting
hydrogen bonds (HBs), a theoretical investigation was conducted to
explore the cooperativity between regium bonds and HBs in the complexes
of Y···MCN···HCX3 (M = Cu,
Ag, Au; Y = H2O, HCN, NH3; X = F, Cl). When
MCN formed a hydrogen bonding dimer with CHF3 or CHCl3, the blue shift of C–H vibration frequency v(C–H) decreases as the following sequence Au >
Cu
> Ag, and the red shift decreases following the order Ag > Cu
> Au.
Upon the fo… Show more
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