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E u r o S c i C o n C o n f e r e n c e o n
Chemistry
2018
Chemistry 2018
Journal of Organic & Inorganic Chemistry
ISSN 2472-1123
F e b r u a r y 1 9 - 2 0 , 2 0 1 8
P a r i s , F r a n c e
Page 42
B
ased on density functional theory (DFT) calculations, the ability of a
conducting polymer; polyaniline emeraldine salt (PAn-ES) as the sensor for
HCl and HBr gas molecules have been investigated. The polymer structures
are modelled theoretically through oligomer approach. The selectivity and
sensitivity of PAn-ES (with 2-8 even number of oligomers) among two of the
halogen acids are simulated at UB3LYP/6-31G (d) level. Various features like
the energy of interaction, natural bond orbital and Mulliken charge analyses are
also in line with the analysis from optimized geometric parameters to calculate
thedetectingabilityof PAn-ES towardshalogenacids in termsof charge transfer.
Interaction energies between donor and acceptor molecules are calculated
and corrected for basis set superposition error (BSSE). Comparatively larger
forces of attraction among sensor and analyte were observed in
n
PAn ES-HBr
complex as compared to
n
PAn ES-HCl. To find out the differences in IP, EA,
charge separations between donors and acceptors and electron distribution
in the acceptor units, spectral properties were analyzed. It is observed that
electronic properties of
n
PAn ES are sensitive to the interaction of
n
PAn ES with
HBr and HCl by calculating the energy gaps between HOMO and LUMO. The
theoretical approach helps to conclude that polyaniline conducting polymers
shows more selectivity towards HBr as compared to that for HCl and this
outcome agrees with reported results based on experimental observations.
Biography
Ayesha Ashraf has completed her M.Phil from Institute of
Chemistry, Pakistan and PhD Studies from University of the
Punjab, Pakistan. She has been received 3rd position in M.phil
2011-2013 Fall, Institute of Chemistry, University of the Punjab,
Lahore, Pakistan. And DPCC Research scholarship awarded for
201. She has recently published 01 paper in reputed journals
in short time.
ayesha.analyst@gmail.comDensity functional theory study of interaction of some halogen acids
with polyaniline emeraldine salt gas sensor
Ayesha Ashraf
University of the Punjab, Lahore, Pakistan
Ayesha Ashraf, J Org Inorg Chem 2018, Volume: 4
DOI: 10.21767/2472-1123-C1-002