Nanomaterials are promising in the field of optical sensors due to their unique properties. Emeraldine base of
polyaniline (Nano EB-PANI) was prepared, characterized and applied as an optical formaldehyde sensor. FTIR data confirm
the formation of the EB-PANI. TEM and SEM revealed the size and shape of the nanoscale EB-PANI. XRD showed
that the obtained nano EB-PANI has a partial crystalline nature. The sensing mechanism is based on the reaction of formaldehyde
with Nano EB-PANI- to form a complex as described by molecular modeling HF/3-21G** level of theory. Results
showed that Nano EB-PANI- detect low concentrations of formaldehyde ranging from 0.0003 to 0.9 ppm in a dosedependent
manner. The molecular modeling theory analysis showed that formaldehyde could interact with the amine of
EB-PANI in, ring 3 or 4 or both together. The binding energy and dipole moment of the interaction between formaldehyde
and polyaniline nanosensor were calculated by HF/3-21g** level of theory. The interaction with ring 3-NH gives a less
stable product with a high dipole moment 6.978 Debye comparing with 1.678 Debye for the product of formaldehyde interaction
with the terminal ring 4-NH. The development of such novel EB-PANI nanosensor can be used as, reliable and
sensitive formaldehyde sensor.
Keywords: EB-PANI, Formaldehyde, HF/3-21G**, molecular modeling, polyaniline nanosensor.
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