Abstract
In this work, a promising organic semiconductor 2,6-dimethoxyanthracene (2,6-DA) molecule was widely characterized experimentally through FTIR in the region of 4000–450 cm−1 and FT Raman in the region of 4000–50 cm−1, respectively. Theoretical calculations were performed by employing Gaussian 09 software using DFT/B3LYP/6-311++G(d,p) method. The barrier potential energy due to internal rotation optimized the structural parameters and vibrational harmonic frequencies. MOLVIB program was used to scale the theoretical frequencies for a better fit with the experimental frequencies; the rms error of 9.4 cm−1 was obtained between the observed and scaled frequencies. Geometric optimization was made for dimer in order to lend theoretical support for the existence of hydrogen bond in 2,6-DA at the same level of theory as used for the monomer. First-order hyperpolarizability, natural bond orbital analysis, molecular electrostatic surface potential and Fukui functions were calculated. Electronic properties like HOMO–LUMO energies, regeneration energy (ΔGreg), electronic injection energy (ΔGinject), light-harvesting efficiency were performed in gas phase and in different solvents to determine the shift of higher absorption wavelength, employing time-dependent density functional theory.
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The author KES thanks to DST, Govt. of India for providing fellowship. KR thanks to the MHRD Govt. of India for providing Senior Research Fellowship.
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Eswar Srikanth, K., Ramaiah, K., Jagadeeswara Rao, D. et al. Experimental and theoretical analyses on structural (monomer and dimeric form), spectroscopic and electronic properties of an organic semiconductor 2,6-dimethoxyanthracene. Indian J Phys 94, 1153–1167 (2020). https://doi.org/10.1007/s12648-019-01562-z
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DOI: https://doi.org/10.1007/s12648-019-01562-z