Determination of Excited State Electric Dipole Moments and Polarizabilities of positional Isomeric Nitroaniline using Modified Abe Solvatochromic Model and Quantum Chemical Calculations
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Date
2021
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Abstract
The dipole moments and polarizabilities in various excited states of o-, m- and p-nitroanilines
were estimated using Linder’s variant of Abe solvatochromic model. The ground and excited
state dipole moments of these molecules were computed from experimental and theoretical
studies using solvatochromic technique and Density Functional Theory (DFT) respectively.
The trend observed for the various excited states dipole moments of the o-, m- and p- isomers
of nitroaniline follow the order ortho>meta>para. The excited state polarizabilities obtained
for the electronic transitions in each of the compounds are reflective of the oscillator strength
f values for these transitions. Also, the excited singlet-state dipole moments obtained were
higher than the calculated ground state dipole moments which shows that the excited singlet state is more polar than the ground state for all the compounds studied. The effects of solvent
manifest in form of enhancement to the electronic intensities. The results of the present
analysis show internal consistency and agree reasonably with Abe’s theory.