“Spectroscopic” Calculation of CH and NH Bond Dissociation Energies for a Series of Primary Amines
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The CH and NH bond dissociation energies were calculated by the spectroscopic method for a series of primary amines. The energies were calculated from the fundamental absorption bands in an anharmonic approximation using the Morse harmonic basis set. The results are compared with data obtained from ab initio calculations in different basis sets and experimental values. It is shown that, unlike quantum-chemical calculations, the spectroscopic method correctly reproduces the effect of the molecular structure on the CH and NH bond dissociation energies in amines.
Keywordsanharmonic calculation bond dissociation energy ab initio quantum chemical calculations
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