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

作者：Islam N; Pandith A H

来源：Indian Journal of Physics and Proceedings of the Indian Association for the Cultivation of Science, 2018, 92(1): 57-68.

DOI：10.1007/s12648-017-1075-2

• Reorganization energy
• Octupolar molecules
• Polarizability
• Hyperpolarizability
• Hammett parameter

Density functional theory at CAM-B3LYP/6-311G++ (2d, 2p) level was employed to study the Triphenyl-boroxine 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 B-3-C-18 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.

• 出版日期2018-1