A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B center dot center dot center dot XY and B center dot center dot center dot HX, where X and Y are halogen atoms

作者：Legon Anthony C^*

来源：Physical Chemistry Chemical Physics, 2014, 16(24): 12415-12421.

DOI：10.1039/c4cp01444h

It is shown by considering 76 halogen-and hydrogen-bonded complexes B center dot center dot center dot XY and B center dot center dot center dot HX (where B is a Lewis base N-2, CO, C2H2, C2H4, H2S, HCN, H2O, PH3 or NH3 and X, Y are F, Cl, Br or I) that the intermolecular stretching force constants k sigma (determined from experimental centrifugal distortion constants via a simple model) and the intermolecular dissociation energies D sigma (calculated at the CCSD(T)(F12*)/cc-pVDZ-F12 level of theory) are related by D sigma = C sigma k sigma, where C sigma = 1.50(3) x 10(3) m(2) mol(-1). This suggests that one-dimensional functions implying direct proportionality of D sigma and k sigma, (e. g. a Morse or Rydberg function) might serve as reduced radial potential energy functions for such complexes.

• 出版日期2014