Theoretical studies of 2-nitrobenzaldehyde and furan-2-carbaldehyde Schiff base of 2-amino pyridine

Abstract EN

The vibration modes of the title compounds are examined by experimentally and theoretically using the semi-empirical AMI and PM3 computational methods.

Vibration modes for 2N-(2-nitro benzalidine) amino pyridine (2-NBAPy), the correlation coefficients obtained for AMI and PM3 methods are 0.996483 and 0.992236, respectively.

However, vibration modes for 2N-(Furfural) amino pyridine (FAPy), the correlation coefficients for AMI and PM3 methods are 0.993238 and 0.990477, respectively.

AMI method provides most satisfactory correlations between experimental and calculated fundamental vibration modes of title compounds (CC = 0.996483 and 0.993238, respectively).