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A theoretical study of structural, opto-electronic and nonlinear properties of arylboroxine derivatives

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Abstract

Density functional theory at CAM-B3LYP/6-311G++ (2d, 2p) level was employed to study the Triphenylboroxine derivatives (TB) containing electron donating and electron substituents, for their charge transfer and nonlinear optical properties. The results reveal that electron donating groups facilitate the rapid electron injection as compared to unsubstituted TB. It was observed that upon substitution with electron donating groups, the TB derivatives show an increased double bond character in the B3–C18 bond indicating an increase in the degree of conjugation. The Frontier molecular orbital studies indicate that highest occupied molecular orbitals of the neutral molecules delocalize primarily over the three phenyl rings and bridging oxygen atoms, whereas the lowest unoccupied molecular orbitals localize largely on the two phenyl rings and the boron atoms. Further, the TD-DFT studies indicate that the maximum absorption band results from the electron transitions from the initial states that are contributed by the HOMO and HOMO-1 to the final states that are mainly contributed by the LUMOs. In addition, we have observed that the introduction of electron donating group to the TB-7 leads to more active nonlinear performance.

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Authors and Affiliations

  1. Department of Chemistry, Government Degree College, Boys, Sopore, J&K, 193201, India

    Nasarul Islam

  2. Department of Chemistry, University of Kashmir, Srinagar, 190006, India

    Altaf Hussain Pandith

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  1. Nasarul Islam
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  2. Altaf Hussain Pandith
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Correspondence to Nasarul Islam or Altaf Hussain Pandith.

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Islam, N., Pandith, A.H. A theoretical study of structural, opto-electronic and nonlinear properties of arylboroxine derivatives. Indian J Phys 92, 57–68 (2018). https://doi.org/10.1007/s12648-017-1075-2

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