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Issue 29, 2016
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The effect of terminal substituents on the electronic properties of rod-shaped [HGaNH]n oligomers

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Abstract

The effect of electron-donating and electron-withdrawing terminal groups on the electronic structure of the rod-shaped X3[HGaNH]nY3 or needle-shaped XGa[HGaNH]nNY oligomers (X, Y = H, CH3, F, CF3; n = 9, 30 and 114) was computationally studied at the B3LYP/SVP level of density functional theory. While the needle-shaped oligomers exhibit moderate variability in the electronic structure upon changing the terminal substituents X and Y, the energy gap of long rod-shaped oligomers varies within 2 eV. For oligomers with n = 114, F3[HGaNH]n(CH3)3 exhibits the largest HOMO–LUMO gap of 2.91 eV, while (CH3)3[HGaNH]nF3 has the smallest gap of 0.94 eV.

Graphical abstract: The effect of terminal substituents on the electronic properties of rod-shaped [HGaNH]n oligomers

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Publication details

The article was received on 18 Apr 2016, accepted on 27 Jun 2016 and first published on 28 Jun 2016


Article type: Paper
DOI: 10.1039/C6CP02576E
Phys. Chem. Chem. Phys., 2016,18, 19859-19865
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    The effect of terminal substituents on the electronic properties of rod-shaped [HGaNH]n oligomers

    A. V. Pomogaeva and A. Y. Timoshkin, Phys. Chem. Chem. Phys., 2016, 18, 19859
    DOI: 10.1039/C6CP02576E

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