Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 8, Pages 4069-4078Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp311526u
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Funding
- Higher Education Commission (HEC) of Pakistan
- University of Peshawar
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Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been performed to gain insight into the structure of poly(o-phenylenediamine) (POPD). Both reported structures of POPD, ladder (L)- and polyaniline (P)-like, are investigated theoretically through the oligomers approach. The simulated vibrational properties of 5POPD(L) and 5POPD(P) at B3LYP/6-31G (d) along with their assignments are correlated with experimental frequencies. Vibrational spectra show characteristic peaks for both POPD(L) and POPD(P) structures and do not provide any conclusive evidence. Excited-state properties such as band gap, ionization potential, electron affinities, and HOMO-LUMO gaps of POPD(L) and POPD(P) from monomers to five repeating units are simulated. UV-vis spectra are simulated at the TD-B3LYP/6-31+G (d, p) level of theory, supportive to the ladder-like structure as the major contributor. Comparison of the calculated data with the experimental one strongly suggests that the ladder-like structure is the predominant contributor to the molecular structure of POPD; however, a small amount of POPD(P) is also believed to be present.
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