Abstract
Ab initio LCAO-SCF calculations with a 4-31G ∗∗ basis set are used to predict hydrogen-bond energy, spectroscopic constants and various electronic and vibrational properties of the CNH · NCH and C 3NH · NCH linear complexes. Our calculations reveal that the addition of a C 2 unit to the proton donor molecule increases the H-bond energy by 2.7 kcal mol −1 and the intennolecular charge transfer by 0.020 e. The intramolecular vibrational frequencies and their shifts, the new intermolecular frequencies, as well as the absolute intensities and their changes due to complex formation, are analyzed. The latter are interpreted in terms of equilibrium atomic charge and charge-flux contributions.
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