Electrophilic Reactivity of Tetrabromorhodamine 123 is Bromine Induced: Convergent Interpretation through Complementary Molecular Descriptors

This study shows an analysis of the stability of nanofluids based on a eutectic mixture of diphenyl oxide and biphenyl, which is used as a heat transfer fluid (HTF) in concentrating solar energy, and NiO nanoparticles. Two surfactants are used to analyse the stability of the nanofluids: benzalkonium chloride (BAC) and 1-octadecanethiol (ODT). From an experimental perspective, the stability is analysed by means of UV/Vis spectroscopy, particle size measurements through the dynamic light-scattering technique, and ζ-potential measurements. The results show that the stability of the nanofluids improves with the use of BAC. DFT calculations are performed to understand the role played by the surfactants. The interaction of the surfactants with both the fluid and the NiO (100) surface is studied. Quantum theory of atoms in molecules (QTAIM) analysis shows that hydrogen bridge interactions favour the stability of the fluid-surfactant mixture. The more stabilising NiO-surfactant interaction involves the Ni-H interaction of the -SH and -CH groups of ODT and BAC. Also, nanofluids with BAC are favoured over those with ODT, which is in agreement with experimental results. The structural and electronic effects of incorporating the surfactant onto the NiO (100) surface are shown by using electron localisation function analysis, the non-covalent interaction index and projected density of states.

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The Role of Surfactants in the Stability of NiO Nanofluids: An Experimental and DFT Study

Sánchez‐Coronilla

Navas

Aguilar

et al. 2017

ChemPhysChem

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Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity

Jin

Tian

et al. 2013

J Mol Model

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The geometric and electronic structures, absorption spectra, transporting properties, chemical reactivity indices and electrostatic potentials of the planar three-coordinate organoboron compounds 1-2 and twisted reference compound Mes(3)B, have been investigated by employing density functional theory (DFT) and conceptual DFT methods to shed light on the planarity effects on the photophysical properties and the chemical reactivity. The results show that the planar compounds 1-2 exhibit significantly lower HOMO level than Mes(3)B, owing to the stronger electronic induction effect of boron centers. This feature conspicuously induces a blue shifted absorption for 1, although 1 seemingly possesses more extended conjugation framework than Mes(3)B. Importantly, the reactivity strength of the boron atoms in 1-2 is much lower than that in Mes(3)B, despite the fact that the tri-coordinate boron centers of 1-2 are completely naked. The interesting and abnormal phenomenon is caused by the strong p-π electronic interactions, that is, the empty p-orbital of boron center is partly filled by π-electron of the neighbor carbon atoms in 1-2, which are confirmed by the analysis of Laplacian of the electron density and natural bond orbitals. Furthermore, the negative electrostatic potentials of the boron centers in 1-2 also interpret that they are not the most preferred sites for incoming nucleophiles. Moreover, it is also found that the planar compounds 1-2 can act as promising electron transporting materials since the internal reorganization energies for electron are really small.

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Electrophilic Reactivity of Tetrabromorhodamine 123 is Bromine Induced: Convergent Interpretation through Complementary Molecular Descriptors

Cited by 2 publications

References 98 publications

The Role of Surfactants in the Stability of NiO Nanofluids: An Experimental and DFT Study

The Role of Surfactants in the Stability of NiO Nanofluids: An Experimental and DFT Study

Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity

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