• Molecular structure, FT-IR and NMR analyses of dihydrogen-bonded B 3 N 3 H 6 ···HM complexes: a DFT and MP2 approach

    16 hours ago - By Springer

    Abstract
    A theoretical study on the intermolecular dihydrogen bonding of ground state B 3 N 3 H 6 ···HM complexes were investigated by B3LYP and MP2 methods with 6-311++G** basis set. Thermodynamic parameters (entropy, enthalpy, heat capacity and Gibbs free energy) of the complexes were calculated at different temperatures in the gas phase. The vibrational analysis of N-H···H-M DHB bond formation reveals that the calculated N-H and M-H stretching frequencies undergo red and blue shifts, respectively. The calculated interaction energies correlate well with the geometrical parameters wherein...
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